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

C30H35F2N9O2 — CID 91971332

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

N-(3,5-diethyl-1H-pyrazol-4-yl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 91971332) has the molecular formula C30H35F2N9O2 and a molecular weight of 591.67 g/mol. Its IUPAC name is N-(3,5-diethyl-1H-pyrazol-4-yl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-diethyl-1H-pyrazol-4-yl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• PubChem CID: 91971332
• Molecular Formula: C30H35F2N9O2
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.29
• IUPAC Name: N-(3,5-diethyl-1H-pyrazol-4-yl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• SMILES: CCc1n[nH]c(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC(F)F)nc1-2
• InChI: InChI=1S/C30H35F2N9O2/c1-4-21-26(22(5-2)38-37-21)35-28(42)20-10-11-41-24(20)9-6-18-17-33-30(36-27(18)41)34-23-8-7-19(16-25(23)43-29(31)32)40-14-12-39(3)13-15-40/h7-8,10-11,16-17,29H,4-6,9,12-15H2,1-3H3,(H,35,42)(H,37,38)(H,33,34,36)
• InChIKey: CMSARXIYXRBTSN-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 116.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(3,5-diethyl-1H-pyrazol-4-yl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 91971332) is N-(3,5-diethyl-1H-pyrazol-4-yl)-2-[2-(difluoromethoxy)-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-1H-pyrazol-4-yl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The canonical SMILES for N-(3,5-diethyl-1H-pyrazol-4-yl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is CCc1n[nH]c(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC(F)F)nc1-2.

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

The InChIKey is CMSARXIYXRBTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N9O2/c1-4-21-26(22(5-2)38-37-21)35-28(42)20-10-11-41-24(20)9-6-18-17-33-30(36-27(18)41)34-23-8-7-19(16-25(23)43-29(31)32)40-14-12-39(3)13-15-40/h7-8,10-11,16-17,29H,4-6,9,12-15H2,1-3H3,(H,35,42)(H,37,38)(H,33,34,36).

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

N-(3,5-diethyl-1H-pyrazol-4-yl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 591.67 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-diethyl-1H-pyrazol-4-yl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 91971332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).