3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one

C24H26F2N6O3 — CID 167933126

About 3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one

3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one (PubChem CID 167933126) has the molecular formula C24H26F2N6O3 and a molecular weight of 484.51 g/mol. Its IUPAC name is 3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one.

Molecular Properties

• Compound Name: 3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one
• PubChem CID: 167933126
• Molecular Formula: C24H26F2N6O3
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.20
• IUPAC Name: 3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one
• SMILES: COc1c(F)c(F)cc2c(=O)c(C(=O)N3CCC(N(C)Cc4nccc(N)n4)C3)cn(C3CC3)c12
• InChI: InChI=1S/C24H26F2N6O3/c1-30(12-19-28-7-5-18(27)29-19)14-6-8-31(10-14)24(34)16-11-32(13-3-4-13)21-15(22(16)33)9-17(25)20(26)23(21)35-2/h5,7,9,11,13-14H,3-4,6,8,10,12H2,1-2H3,(H2,27,28,29)
• InChIKey: YLAREOQHBCDHFR-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one?

The IUPAC name of 3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one (CID 167933126) is 3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one.

What is the SMILES notation for 3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one?

The canonical SMILES for 3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one is COc1c(F)c(F)cc2c(=O)c(C(=O)N3CCC(N(C)Cc4nccc(N)n4)C3)cn(C3CC3)c12.

What is the InChIKey of 3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one?

The InChIKey is YLAREOQHBCDHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O3/c1-30(12-19-28-7-5-18(27)29-19)14-6-8-31(10-14)24(34)16-11-32(13-3-4-13)21-15(22(16)33)9-17(25)20(26)23(21)35-2/h5,7,9,11,13-14H,3-4,6,8,10,12H2,1-2H3,(H2,27,28,29).

What are the key properties of 3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one?

3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one has a molecular weight of 484.51 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-1-cyclopropyl-6,7-difluoro-8-methoxyquinolin-4-one is sourced from PubChem (CID 167933126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).