N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide

C35H42ClN7O2 — CID 137436777

IUPACN-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIInChI=1S/C35H42ClN7O2/c1-5-31(44)38-24-10-13-26(14-11-24)43-33-28(23(3)32(34(43)45)27-8-6-7-9-29(27)36)21-37-35(40-33)39-25-12-15-30(22(2)20-25)42-18-16-41(4)17-19-42/h6-9,12,15,20-21,24,26H,5,10-11,13-14,16-19H2,1-4H3,(H,38,44)(H,37,39,40)
InChIKeyLGWUFYZACXZEFK-UHFFFAOYSA-N
MW628.22 g/mol
LogP6.23
Rot. Bonds7

About N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide

N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide (PubChem CID 137436777) has the molecular formula C35H42ClN7O2 and a molecular weight of 628.22 g/mol. Its IUPAC name is N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
PubChem CID137436777
Molecular FormulaC35H42ClN7O2
Molecular Weight628.22 g/mol
Exact Mass627.31
IUPAC NameN-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIInChI=1S/C35H42ClN7O2/c1-5-31(44)38-24-10-13-26(14-11-24)43-33-28(23(3)32(34(43)45)27-8-6-7-9-29(27)36)21-37-35(40-33)39-25-12-15-30(22(2)20-25)42-18-16-41(4)17-19-42/h6-9,12,15,20-21,24,26H,5,10-11,13-14,16-19H2,1-4H3,(H,38,44)(H,37,39,40)
InChIKeyLGWUFYZACXZEFK-UHFFFAOYSA-N
XLogP6.23
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.22
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
The IUPAC name of N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide (CID 137436777) is N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide is CCC(=O)NC1CCC(n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1.
What is the InChIKey of N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
The InChIKey is LGWUFYZACXZEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN7O2/c1-5-31(44)38-24-10-13-26(14-11-24)43-33-28(23(3)32(34(43)45)27-8-6-7-9-29(27)36)21-37-35(40-33)39-25-12-15-30(22(2)20-25)42-18-16-41(4)17-19-42/h6-9,12,15,20-21,24,26H,5,10-11,13-14,16-19H2,1-4H3,(H,38,44)(H,37,39,40).
What are the key properties of N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide has a molecular weight of 628.22 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide is sourced from PubChem (CID 137436777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).