N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C32H34FN7O2 — CID 126739969

About N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 126739969) has the molecular formula C32H34FN7O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• PubChem CID: 126739969
• Molecular Formula: C32H34FN7O2
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.28
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3F)nc1-2
• InChI: InChI=1S/C32H34FN7O2/c1-19-5-4-6-20(2)28(19)37-31(42)24-13-16-40-27(24)10-8-22-18-34-32(38-29(22)40)36-26-9-7-21(17-25(26)33)30(41)35-23-11-14-39(3)15-12-23/h4-7,9,13,16-18,23H,8,10-12,14-15H2,1-3H3,(H,35,41)(H,37,42)(H,34,36,38)
• InChIKey: NCVRIYKZNXTQEB-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 104.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 126739969) is N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is Cc1cccc(C)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3F)nc1-2.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The InChIKey is NCVRIYKZNXTQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-19-5-4-6-20(2)28(19)37-31(42)24-13-16-40-27(24)10-8-22-18-34-32(38-29(22)40)36-26-9-7-21(17-25(26)33)30(41)35-23-11-14-39(3)15-12-23/h4-7,9,13,16-18,23H,8,10-12,14-15H2,1-3H3,(H,35,41)(H,37,42)(H,34,36,38).

What are the key properties of N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 567.67 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 126739969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).