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

C35H40N8O2 — CID 163196379

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

N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 163196379) has the molecular formula C35H40N8O2 and a molecular weight of 604.76 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• PubChem CID: 163196379
• Molecular Formula: C35H40N8O2
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.33
• IUPAC Name: N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(CC)cccc3CC)c1CC2
• InChI: InChI=1S/C35H40N8O2/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/h7-10,12-13,15-16,21-22H,3,5-6,11,14,17-20H2,1-2,4H3,(H,37,44)(H,39,45)(H,36,38,40)
• InChIKey: QMTKZAHTDPRIFJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 107.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(prop-2-enoylamino)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-(prop-2-enoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 163196379) is N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(prop-2-enoylamino)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-(prop-2-enoylamino)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-(prop-2-enoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is C=CC(=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-(prop-2-enoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The InChIKey is QMTKZAHTDPRIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O2/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/h7-10,12-13,15-16,21-22H,3,5-6,11,14,17-20H2,1-2,4H3,(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-(prop-2-enoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 604.76 g/mol, XLogP of 5.36, 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-(prop-2-enoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 163196379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).