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

C30H30ClF2N7O2 — CID 126740273

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

N-(2-chloro-6-methylphenyl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 126740273) has the molecular formula C30H30ClF2N7O2 and a molecular weight of 594.07 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• PubChem CID: 126740273
• Molecular Formula: C30H30ClF2N7O2
• Molecular Weight: 594.07 g/mol
• Exact Mass: 593.21
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• SMILES: Cc1cccc(Cl)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC(F)F)nc1-2
• InChI: InChI=1S/C30H30ClF2N7O2/c1-18-4-3-5-22(31)26(18)36-28(41)21-10-11-40-24(21)9-6-19-17-34-30(37-27(19)40)35-23-8-7-20(16-25(23)42-29(32)33)39-14-12-38(2)13-15-39/h3-5,7-8,10-11,16-17,29H,6,9,12-15H2,1-2H3,(H,36,41)(H,34,35,37)
• InChIKey: SCQODQQPSBJUEF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.07
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 126740273) is N-(2-chloro-6-methylphenyl)-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-(2-chloro-6-methylphenyl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC(F)F)nc1-2.

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

The InChIKey is SCQODQQPSBJUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N7O2/c1-18-4-3-5-22(31)26(18)36-28(41)21-10-11-40-24(21)9-6-19-17-34-30(37-27(19)40)35-23-8-7-20(16-25(23)42-29(32)33)39-14-12-38(2)13-15-39/h3-5,7-8,10-11,16-17,29H,6,9,12-15H2,1-2H3,(H,36,41)(H,34,35,37).

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

N-(2-chloro-6-methylphenyl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 594.07 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 126740273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).