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

C27H28FN5O5 — CID 59492177

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

N-[3-[5-(2-fluoro-4-methylanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 59492177) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is N-[3-[5-(2-fluoro-4-methylanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-fluoro-4-methylanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• PubChem CID: 59492177
• Molecular Formula: C27H28FN5O5
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[3-[5-(2-fluoro-4-methylanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-n2c(=O)n(CCCO)c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c32)c1
• InChI: InChI=1S/C27H28FN5O5/c1-15-9-10-21(20(28)13-15)30-24-22-23(16(2)25(36)31(24)4)33(27(38)32(26(22)37)11-6-12-34)19-8-5-7-18(14-19)29-17(3)35/h5,7-10,13-14,30,34H,6,11-12H2,1-4H3,(H,29,35)
• InChIKey: JYLBOFLXUYBDBB-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 127.36 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	521.55
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-(2-fluoro-4-methylanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 59492177) is N-[3-[5-(2-fluoro-4-methylanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[5-(2-fluoro-4-methylanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(=O)n(CCCO)c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c32)c1.

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

The InChIKey is JYLBOFLXUYBDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-15-9-10-21(20(28)13-15)30-24-22-23(16(2)25(36)31(24)4)33(27(38)32(26(22)37)11-6-12-34)19-8-5-7-18(14-19)29-17(3)35/h5,7-10,13-14,30,34H,6,11-12H2,1-4H3,(H,29,35).

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

N-[3-[5-(2-fluoro-4-methylanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 521.55 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-fluoro-4-methylanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 59492177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).