N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide

C25H32N8O2S — CID 122625404

IUPACN-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CCCC3)cc2)nc1N1CCNCC1
InChIInChI=1S/C25H32N8O2S/c1-16-15-20(32-31-16)28-22-21(35-2)23(33-13-11-26-12-14-33)30-25(29-22)36-19-9-7-18(8-10-19)27-24(34)17-5-3-4-6-17/h7-10,15,17,26H,3-6,11-14H2,1-2H3,(H,27,34)(H2,28,29,30,31,32)
InChIKeyZHJGBUKCRUHUTA-UHFFFAOYSA-N
MW508.65 g/mol
LogP3.95
Rot. Bonds8

About N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide

N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide (PubChem CID 122625404) has the molecular formula C25H32N8O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
PubChem CID122625404
Molecular FormulaC25H32N8O2S
Molecular Weight508.65 g/mol
Exact Mass508.24
IUPAC NameN-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CCCC3)cc2)nc1N1CCNCC1
InChIInChI=1S/C25H32N8O2S/c1-16-15-20(32-31-16)28-22-21(35-2)23(33-13-11-26-12-14-33)30-25(29-22)36-19-9-7-18(8-10-19)27-24(34)17-5-3-4-6-17/h7-10,15,17,26H,3-6,11-14H2,1-2H3,(H,27,34)(H2,28,29,30,31,32)
InChIKeyZHJGBUKCRUHUTA-UHFFFAOYSA-N
XLogP3.95
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 155383128
N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 122625482
N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 122625493
2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 134363308
1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone
CID 159626260
2-[1-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylacetamide
CID 134363206
N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 134363606
N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122625390
6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 142603936
N-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122625474
N-[4-[5-chloro-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363630
1-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]propan-2-one
CID 160644388

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide (CID 122625404) is N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CCCC3)cc2)nc1N1CCNCC1.
What is the InChIKey of N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide?
The InChIKey is ZHJGBUKCRUHUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2S/c1-16-15-20(32-31-16)28-22-21(35-2)23(33-13-11-26-12-14-33)30-25(29-22)36-19-9-7-18(8-10-19)27-24(34)17-5-3-4-6-17/h7-10,15,17,26H,3-6,11-14H2,1-2H3,(H,27,34)(H2,28,29,30,31,32).
What are the key properties of N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide?
N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide has a molecular weight of 508.65 g/mol, XLogP of 3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide is sourced from PubChem (CID 122625404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).