N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C35H47N9O4 — CID 122632893

About N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 122632893) has the molecular formula C35H47N9O4 and a molecular weight of 657.82 g/mol. Its IUPAC name is N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• PubChem CID: 122632893
• Molecular Formula: C35H47N9O4
• Molecular Weight: 657.82 g/mol
• Exact Mass: 657.38
• IUPAC Name: N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• SMILES: CCc1nn(CCOCCOC)c(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2
• InChI: InChI=1S/C35H47N9O4/c1-6-27-32(29(7-2)44(40-27)18-19-48-21-20-46-4)38-34(45)26-12-13-43-30(26)11-8-24-23-36-35(39-33(24)43)37-28-10-9-25(22-31(28)47-5)42-16-14-41(3)15-17-42/h9-10,12-13,22-23H,6-8,11,14-21H2,1-5H3,(H,38,45)(H,36,37,39)
• InChIKey: PXOSVHWTKXCACO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 123.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.82
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The IUPAC name of N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 122632893) is N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

What is the SMILES notation for N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The canonical SMILES for N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is CCc1nn(CCOCCOC)c(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2.

What is the InChIKey of N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The InChIKey is PXOSVHWTKXCACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N9O4/c1-6-27-32(29(7-2)44(40-27)18-19-48-21-20-46-4)38-34(45)26-12-13-43-30(26)11-8-24-23-36-35(39-33(24)43)37-28-10-9-25(22-31(28)47-5)42-16-14-41(3)15-17-42/h9-10,12-13,22-23H,6-8,11,14-21H2,1-5H3,(H,38,45)(H,36,37,39).

What are the key properties of N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 657.82 g/mol, XLogP of 4.11, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 122632893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).