4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide

C24H25ClN8O3 — CID 175581676

IUPAC4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
SMILESCC(C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)CO)CC4)c3)ncc2Cl)cc1
InChIInChI=1S/C24H25ClN8O3/c1-15(10-26)29-23(36)17-4-2-16(3-5-17)22-20(25)12-27-24(31-22)30-18-11-28-33(13-18)19-6-8-32(9-7-19)21(35)14-34/h2-5,11-13,15,19,34H,6-9,14H2,1H3,(H,29,36)(H,27,30,31)
InChIKeyHTQYOXYIXANPRN-UHFFFAOYSA-N
MW508.97 g/mol
LogP2.53
Rot. Bonds7

About 4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide

4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide (PubChem CID 175581676) has the molecular formula C24H25ClN8O3 and a molecular weight of 508.97 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide.

Molecular Properties

Compound Name4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
PubChem CID175581676
Molecular FormulaC24H25ClN8O3
Molecular Weight508.97 g/mol
Exact Mass508.17
IUPAC Name4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
SMILESCC(C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)CO)CC4)c3)ncc2Cl)cc1
InChIInChI=1S/C24H25ClN8O3/c1-15(10-26)29-23(36)17-4-2-16(3-5-17)22-20(25)12-27-24(31-22)30-18-11-28-33(13-18)19-6-8-32(9-7-19)21(35)14-34/h2-5,11-13,15,19,34H,6-9,14H2,1H3,(H,29,36)(H,27,30,31)
InChIKeyHTQYOXYIXANPRN-UHFFFAOYSA-N
XLogP2.53
TPSA149.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.97
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(cyanomethyl)-4-[2-[4-(4-pyrazol-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]benzamide
CID 117858541
1-[4-[4-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
CID 127052226
1-[[2-Chloro-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 168270334
3-[[4-[[[6-(4-Chloro-3-methylpyrazol-1-yl)-3-pyridinyl]amino]-cyclopentylmethyl]benzoyl]amino]propanoic acid
CID 68156517
2-(2-(2-(5-Chloro-2-(1-(piperidin-4-yl)-1H-pyrazol-4-ylamino)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73294784
2-(2-(2-(5-Chloro-2-(1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-ylamino)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73294785
1-[2-[2-[5-Chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
CID 73295799
1-(2-(2-(5-chloro-2-((1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296713
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide
CID 78100197
[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271119
[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90404864
N-(2-((2-hydroxyacetamido)methyl)-4-phenylpyrimidin-5-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393428

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide?
The IUPAC name of 4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide (CID 175581676) is 4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide.
What is the SMILES notation for 4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide?
The canonical SMILES for 4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide is CC(C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)CO)CC4)c3)ncc2Cl)cc1.
What is the InChIKey of 4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide?
The InChIKey is HTQYOXYIXANPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8O3/c1-15(10-26)29-23(36)17-4-2-16(3-5-17)22-20(25)12-27-24(31-22)30-18-11-28-33(13-18)19-6-8-32(9-7-19)21(35)14-34/h2-5,11-13,15,19,34H,6-9,14H2,1H3,(H,29,36)(H,27,30,31).
What are the key properties of 4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide?
4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide has a molecular weight of 508.97 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide is sourced from PubChem (CID 175581676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).