3-(Pyrimidin-5-yl)prop-2-yn-1-amine trihydrochloride

ID: ALA4169290

PubChem CID: 145953474

Max Phase: Preclinical

Molecular Formula: C7H10Cl3N3

Molecular Weight: 133.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Cl.NCC#Cc1cncnc1

Standard InChI:  InChI=1S/C7H7N3.3ClH/c8-3-1-2-7-4-9-6-10-5-7;;;/h4-6H,3,8H2;3*1H

Standard InChI Key:  VPDCSTJWOJZJHB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 10  0  0  0  0  0  0  0  0999 V2000
    8.9866  -20.7134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7277  -21.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264  -22.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413  -22.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576  -22.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548  -21.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395  -21.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676  -21.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789  -20.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899  -20.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0078  -20.7082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491  -23.5420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9170  -21.6268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 133.15

Molecular Weight (Monoisotopic): 133.0640

AlogP: -0.21

#Rotatable Bonds: ┄

Polar Surface Area: 51.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.49

CX LogP: -0.35

CX LogD: -1.47

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.50

Np Likeness Score: -0.40

References

1. Denton TT, Srivastava P, Xia Z, Chen G, Watson CJW, Wynd A, Lazarus P..  (2018)  Identification of the 4-Position of 3-Alkynyl and 3-Heteroaromatic Substituted Pyridine Methanamines as a Key Modification Site Eliciting Increased Potency and Enhanced Selectivity for Cytochrome P-450 2A6 Inhibition.,  61  (16): [PMID:29995408] [10.1021/acs.jmedchem.8b00084]

Source

Source(1):

• Scientific Literature