N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C35H42N8O2 — CID 162639277

IUPACN-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCCC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(CC)cccc3CC)c1CC2
InChIInChI=1S/C35H42N8O2/c1-5-23-9-8-10-24(6-2)32(23)39-34(45)27-15-16-43-30(27)14-11-25-22-36-35(40-33(25)43)38-28-13-12-26(21-29(28)37-31(44)7-3)42-19-17-41(4)18-20-42/h8-10,12-13,15-16,21-22H,5-7,11,14,17-20H2,1-4H3,(H,37,44)(H,39,45)(H,36,38,40)
InChIKeyOFKCTLDDZSLLFR-UHFFFAOYSA-N
MW606.78 g/mol
LogP5.59
Rot. Bonds9

About N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 162639277) has the molecular formula C35H42N8O2 and a molecular weight of 606.78 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
PubChem CID162639277
Molecular FormulaC35H42N8O2
Molecular Weight606.78 g/mol
Exact Mass606.34
IUPAC NameN-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCCC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(CC)cccc3CC)c1CC2
InChIInChI=1S/C35H42N8O2/c1-5-23-9-8-10-24(6-2)32(23)39-34(45)27-15-16-43-30(27)14-11-25-22-36-35(40-33(25)43)38-28-13-12-26(21-29(28)37-31(44)7-3)42-19-17-41(4)18-20-42/h8-10,12-13,15-16,21-22H,5-7,11,14,17-20H2,1-4H3,(H,37,44)(H,39,45)(H,36,38,40)
InChIKeyOFKCTLDDZSLLFR-UHFFFAOYSA-N
XLogP5.59
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.78
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 162639277) is N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is CCC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(CC)cccc3CC)c1CC2.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The InChIKey is OFKCTLDDZSLLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O2/c1-5-23-9-8-10-24(6-2)32(23)39-34(45)27-15-16-43-30(27)14-11-25-22-36-35(40-33(25)43)38-28-13-12-26(21-29(28)37-31(44)7-3)42-19-17-41(4)18-20-42/h8-10,12-13,15-16,21-22H,5-7,11,14,17-20H2,1-4H3,(H,37,44)(H,39,45)(H,36,38,40).
What are the key properties of N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 606.78 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 162639277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).