4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide

CovInDB Inhibitor

CI004483

Name

4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide

Molecular Formula

C₁₂H₁₆N₆O₂

Molecular Weight

276.13 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide

InChI

InChI=1S/C12H16N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h2,5,7H,1,3-4,6H2,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1

InChI Key

XVHORVZLLWNYMP-ZETCQYMHSA-N

Canonical SMILES

C=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(N)n2)C1

Cocrystal structures

6DI1

Molecular Weight

276.13 g/mol

Computed by RDKit

logP

-0.39

Computed by ALOGPS

logS

-2.01

Computed by ALOGPS

Heavy Atom Count

20

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

127.23 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.