N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide

C32H43N7O3 — CID 164609243

IUPACN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C4CCCC4)CC3)c2n1
InChIInChI=1S/C32H43N7O3/c1-21-18-29(40)39(24-10-8-23(9-11-24)34-31(41)22-6-4-5-7-22)30-26(21)20-33-32(36-30)35-27-13-12-25(19-28(27)42-3)38-16-14-37(2)15-17-38/h12-13,18-20,22-24H,4-11,14-17H2,1-3H3,(H,34,41)(H,33,35,36)
InChIKeyYNDMKKKGDMJWID-UHFFFAOYSA-N
MW573.74 g/mol
LogP4.39
Rot. Bonds7

About N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide

N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide (PubChem CID 164609243) has the molecular formula C32H43N7O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide
PubChem CID164609243
Molecular FormulaC32H43N7O3
Molecular Weight573.74 g/mol
Exact Mass573.34
IUPAC NameN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C4CCCC4)CC3)c2n1
InChIInChI=1S/C32H43N7O3/c1-21-18-29(40)39(24-10-8-23(9-11-24)34-31(41)22-6-4-5-7-22)30-26(21)20-33-32(36-30)35-27-13-12-25(19-28(27)42-3)38-16-14-37(2)15-17-38/h12-13,18-20,22-24H,4-11,14-17H2,1-3H3,(H,34,41)(H,33,35,36)
InChIKeyYNDMKKKGDMJWID-UHFFFAOYSA-N
XLogP4.39
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide (CID 164609243) is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C4CCCC4)CC3)c2n1.
What is the InChIKey of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide?
The InChIKey is YNDMKKKGDMJWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O3/c1-21-18-29(40)39(24-10-8-23(9-11-24)34-31(41)22-6-4-5-7-22)30-26(21)20-33-32(36-30)35-27-13-12-25(19-28(27)42-3)38-16-14-37(2)15-17-38/h12-13,18-20,22-24H,4-11,14-17H2,1-3H3,(H,34,41)(H,33,35,36).
What are the key properties of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide?
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide has a molecular weight of 573.74 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopentanecarboxamide is sourced from PubChem (CID 164609243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).