N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide

C29H31FN6O4 — CID 145309639

About N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide

N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide (PubChem CID 145309639) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide
• PubChem CID: 145309639
• Molecular Formula: C29H31FN6O4
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide
• SMILES: Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)CN(C)C)c4)c3c(C)c(=O)n2C)c(F)c1
• InChI: InChI=1S/C29H31FN6O4/c1-16-9-12-22(21(30)13-16)32-26-24-25(17(2)27(38)34(26)5)35(29(40)36(28(24)39)19-10-11-19)20-8-6-7-18(14-20)31-23(37)15-33(3)4/h6-9,12-14,19,32H,10-11,15H2,1-5H3,(H,31,37)
• InChIKey: LCNXXXVUPKZHDZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 110.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide (CID 145309639) is N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide.

What is the SMILES notation for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide is Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)CN(C)C)c4)c3c(C)c(=O)n2C)c(F)c1.

What is the InChIKey of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide?

The InChIKey is LCNXXXVUPKZHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-16-9-12-22(21(30)13-16)32-26-24-25(17(2)27(38)34(26)5)35(29(40)36(28(24)39)19-10-11-19)20-8-6-7-18(14-20)31-23(37)15-33(3)4/h6-9,12-14,19,32H,10-11,15H2,1-5H3,(H,31,37).

What are the key properties of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide?

N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide has a molecular weight of 546.60 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 145309639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).