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

C30H41N7O3 — CID 164630673

IUPACN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2-methylpropanamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C(C)C)CC3)c2n1
InChIInChI=1S/C30H41N7O3/c1-19(2)29(39)32-21-6-8-22(9-7-21)37-27(38)16-20(3)24-18-31-30(34-28(24)37)33-25-11-10-23(17-26(25)40-5)36-14-12-35(4)13-15-36/h10-11,16-19,21-22H,6-9,12-15H2,1-5H3,(H,32,39)(H,31,33,34)
InChIKeyDLRNDKPKZQIXMT-UHFFFAOYSA-N
MW547.70 g/mol
LogP3.86
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]-2-methylpropanamide

N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2-methylpropanamide (PubChem CID 164630673) has the molecular formula C30H41N7O3 and a molecular weight of 547.70 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]-2-methylpropanamide.

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]-2-methylpropanamide
PubChem CID164630673
Molecular FormulaC30H41N7O3
Molecular Weight547.70 g/mol
Exact Mass547.33
IUPAC NameN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2-methylpropanamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C(C)C)CC3)c2n1
InChIInChI=1S/C30H41N7O3/c1-19(2)29(39)32-21-6-8-22(9-7-21)37-27(38)16-20(3)24-18-31-30(34-28(24)37)33-25-11-10-23(17-26(25)40-5)36-14-12-35(4)13-15-36/h10-11,16-19,21-22H,6-9,12-15H2,1-5H3,(H,32,39)(H,31,33,34)
InChIKeyDLRNDKPKZQIXMT-UHFFFAOYSA-N
XLogP3.86
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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]-2-methylpropanamide?
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]-2-methylpropanamide (CID 164630673) is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2-methylpropanamide.
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]-2-methylpropanamide?
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]-2-methylpropanamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C(C)C)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]-2-methylpropanamide?
The InChIKey is DLRNDKPKZQIXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3/c1-19(2)29(39)32-21-6-8-22(9-7-21)37-27(38)16-20(3)24-18-31-30(34-28(24)37)33-25-11-10-23(17-26(25)40-5)36-14-12-35(4)13-15-36/h10-11,16-19,21-22H,6-9,12-15H2,1-5H3,(H,32,39)(H,31,33,34).
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]-2-methylpropanamide?
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2-methylpropanamide has a molecular weight of 547.70 g/mol, XLogP of 3.86, 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]-2-methylpropanamide is sourced from PubChem (CID 164630673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).