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

C30H30FN5O4 — CID 170396455

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-methylcyclopropane-1-carboxamide

N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 170396455) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 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-methylcyclopropane-1-carboxamide.

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-methylcyclopropane-1-carboxamide
• PubChem CID: 170396455
• Molecular Formula: C30H30FN5O4
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.23
• 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-methylcyclopropane-1-carboxamide
• SMILES: Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)C5CC5C)c4)c3c(C)c(=O)n2C)c(F)c1
• InChI: InChI=1S/C30H30FN5O4/c1-15-8-11-23(22(31)12-15)33-26-24-25(17(3)28(38)34(26)4)35(30(40)36(29(24)39)19-9-10-19)20-7-5-6-18(14-20)32-27(37)21-13-16(21)2/h5-8,11-12,14,16,19,21,33H,9-10,13H2,1-4H3,(H,32,37)
• InChIKey: UFDNFOMYPWZINQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 107.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methylcyclopropane-1-carboxamide?

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-methylcyclopropane-1-carboxamide (CID 170396455) 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-methylcyclopropane-1-carboxamide.

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-methylcyclopropane-1-carboxamide?

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-methylcyclopropane-1-carboxamide is Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)C5CC5C)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-methylcyclopropane-1-carboxamide?

The InChIKey is UFDNFOMYPWZINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-15-8-11-23(22(31)12-15)33-26-24-25(17(3)28(38)34(26)4)35(30(40)36(29(24)39)19-9-10-19)20-7-5-6-18(14-20)32-27(37)21-13-16(21)2/h5-8,11-12,14,16,19,21,33H,9-10,13H2,1-4H3,(H,32,37).

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-methylcyclopropane-1-carboxamide?

N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 543.60 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 170396455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).