2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one

C25H29N7O2S — CID 58263786

IUPAC2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(C(O)C4=CCCC4=O)cc3)n2)n[nH]1
InChIInChI=1S/C25H29N7O2S/c1-16-14-22(30-29-16)26-21-15-23(32-12-10-31(2)11-13-32)28-25(27-21)35-18-8-6-17(7-9-18)24(34)19-4-3-5-20(19)33/h4,6-9,14-15,24,34H,3,5,10-13H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyQIHBXYMZORTJGM-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.48
Rot. Bonds7

About 2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one

2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one (PubChem CID 58263786) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one
PubChem CID58263786
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(C(O)C4=CCCC4=O)cc3)n2)n[nH]1
InChIInChI=1S/C25H29N7O2S/c1-16-14-22(30-29-16)26-21-15-23(32-12-10-31(2)11-13-32)28-25(27-21)35-18-8-6-17(7-9-18)24(34)19-4-3-5-20(19)33/h4,6-9,14-15,24,34H,3,5,10-13H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyQIHBXYMZORTJGM-UHFFFAOYSA-N
XLogP3.48
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one?
The IUPAC name of 2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one (CID 58263786) is 2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(C(O)C4=CCCC4=O)cc3)n2)n[nH]1.
What is the InChIKey of 2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one?
The InChIKey is QIHBXYMZORTJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-16-14-22(30-29-16)26-21-15-23(32-12-10-31(2)11-13-32)28-25(27-21)35-18-8-6-17(7-9-18)24(34)19-4-3-5-20(19)33/h4,6-9,14-15,24,34H,3,5,10-13H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one?
2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one has a molecular weight of 491.62 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one is sourced from PubChem (CID 58263786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).