4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide

C18H16ClN7O — CID 154930870

IUPAC4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide
SMILESCC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2Cl)cc1
InChIInChI=1S/C18H16ClN7O/c1-2-13(7-20)24-17(27)12-5-3-11(4-6-12)16-15(19)10-21-18(26-16)25-14-8-22-23-9-14/h3-6,8-10,13H,2H2,1H3,(H,22,23)(H,24,27)(H,21,25,26)/t13-/m0/s1
InChIKeyIODPGCJUIJPTNG-ZDUSSCGKSA-N
MW381.83 g/mol
LogP3.30
Rot. Bonds6

About 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide

4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide (PubChem CID 154930870) has the molecular formula C18H16ClN7O and a molecular weight of 381.83 g/mol. Its IUPAC name is 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide.

Molecular Properties

Compound Name4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide
PubChem CID154930870
Molecular FormulaC18H16ClN7O
Molecular Weight381.83 g/mol
Exact Mass381.11
IUPAC Name4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide
SMILESCC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2Cl)cc1
InChIInChI=1S/C18H16ClN7O/c1-2-13(7-20)24-17(27)12-5-3-11(4-6-12)16-15(19)10-21-18(26-16)25-14-8-22-23-9-14/h3-6,8-10,13H,2H2,1H3,(H,22,23)(H,24,27)(H,21,25,26)/t13-/m0/s1
InChIKeyIODPGCJUIJPTNG-ZDUSSCGKSA-N
XLogP3.30
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.83
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid
CID 151311084
N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 165161648
N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 147857430
N-[(1S)-1-cyanopropyl]-1H-pyrazole-4-carboxamide
CID 130661028
N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 165161622
4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid
CID 175795980
(2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile
CID 167633796
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
CID 175144382
4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
CID 175581676
4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 170790883
benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate
CID 167291578
N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 165161627

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide?
The IUPAC name of 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide (CID 154930870) is 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide.
What is the SMILES notation for 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide?
The canonical SMILES for 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide is CC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2Cl)cc1.
What is the InChIKey of 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide?
The InChIKey is IODPGCJUIJPTNG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16ClN7O/c1-2-13(7-20)24-17(27)12-5-3-11(4-6-12)16-15(19)10-21-18(26-16)25-14-8-22-23-9-14/h3-6,8-10,13H,2H2,1H3,(H,22,23)(H,24,27)(H,21,25,26)/t13-/m0/s1.
What are the key properties of 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide?
4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide has a molecular weight of 381.83 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide is sourced from PubChem (CID 154930870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).