2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide

C27H27FN6O4 — CID 145027541

About 2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide

2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide (PubChem CID 145027541) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide.

Molecular Properties

• Compound Name: 2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide
• PubChem CID: 145027541
• Molecular Formula: C27H27FN6O4
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.21
• IUPAC Name: 2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide
• SMILES: Cc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4cccc(NCC(N)=O)c4)c(C)c(=O)n(C)c32)c(F)c1
• InChI: InChI=1S/C27H27FN6O4/c1-14-7-10-20(19(28)11-14)34-24-22(26(37)33(27(34)38)18-8-9-18)23(15(2)25(36)32(24)3)31-17-6-4-5-16(12-17)30-13-21(29)35/h4-7,10-12,18,30-31H,8-9,13H2,1-3H3,(H2,29,35)
• InChIKey: VDERNTXPXGDTCS-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 133.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide (CID 145027541) is 2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide.

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

The canonical SMILES for 2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide is Cc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4cccc(NCC(N)=O)c4)c(C)c(=O)n(C)c32)c(F)c1.

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

The InChIKey is VDERNTXPXGDTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-14-7-10-20(19(28)11-14)34-24-22(26(37)33(27(34)38)18-8-9-18)23(15(2)25(36)32(24)3)31-17-6-4-5-16(12-17)30-13-21(29)35/h4-7,10-12,18,30-31H,8-9,13H2,1-3H3,(H2,29,35).

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

2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide has a molecular weight of 518.55 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide is sourced from PubChem (CID 145027541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).