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

C37H41N7O3 — CID 164618021

IUPACN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]naphthalene-1-carboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)c4cccc5ccccc45)CC3)c2n1
InChIInChI=1S/C37H41N7O3/c1-24-21-34(45)44(27-13-11-26(12-14-27)39-36(46)30-10-6-8-25-7-4-5-9-29(25)30)35-31(24)23-38-37(41-35)40-32-16-15-28(22-33(32)47-3)43-19-17-42(2)18-20-43/h4-10,15-16,21-23,26-27H,11-14,17-20H2,1-3H3,(H,39,46)(H,38,40,41)
InChIKeyNBVXUPNQWNJNAB-UHFFFAOYSA-N
MW631.78 g/mol
LogP5.67
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]naphthalene-1-carboxamide

N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]naphthalene-1-carboxamide (PubChem CID 164618021) has the molecular formula C37H41N7O3 and a molecular weight of 631.78 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]naphthalene-1-carboxamide.

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]naphthalene-1-carboxamide
PubChem CID164618021
Molecular FormulaC37H41N7O3
Molecular Weight631.78 g/mol
Exact Mass631.33
IUPAC NameN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]naphthalene-1-carboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)c4cccc5ccccc45)CC3)c2n1
InChIInChI=1S/C37H41N7O3/c1-24-21-34(45)44(27-13-11-26(12-14-27)39-36(46)30-10-6-8-25-7-4-5-9-29(25)30)35-31(24)23-38-37(41-35)40-32-16-15-28(22-33(32)47-3)43-19-17-42(2)18-20-43/h4-10,15-16,21-23,26-27H,11-14,17-20H2,1-3H3,(H,39,46)(H,38,40,41)
InChIKeyNBVXUPNQWNJNAB-UHFFFAOYSA-N
XLogP5.67
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 55.67
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]naphthalene-1-carboxamide?
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]naphthalene-1-carboxamide (CID 164618021) is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]naphthalene-1-carboxamide.
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]naphthalene-1-carboxamide?
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]naphthalene-1-carboxamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)c4cccc5ccccc45)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]naphthalene-1-carboxamide?
The InChIKey is NBVXUPNQWNJNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O3/c1-24-21-34(45)44(27-13-11-26(12-14-27)39-36(46)30-10-6-8-25-7-4-5-9-29(25)30)35-31(24)23-38-37(41-35)40-32-16-15-28(22-33(32)47-3)43-19-17-42(2)18-20-43/h4-10,15-16,21-23,26-27H,11-14,17-20H2,1-3H3,(H,39,46)(H,38,40,41).
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]naphthalene-1-carboxamide?
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]naphthalene-1-carboxamide has a molecular weight of 631.78 g/mol, XLogP of 5.67, 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]naphthalene-1-carboxamide is sourced from PubChem (CID 164618021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).