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

C27H28FN5O6 — CID 126538320

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]-2-hydroxyacetamide

N-[3-[5-(2-fluoro-4-methylanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-hydroxyacetamide (PubChem CID 126538320) has the molecular formula C27H28FN5O6 and a molecular weight of 537.55 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]-2-hydroxyacetamide.

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]-2-hydroxyacetamide
• PubChem CID: 126538320
• Molecular Formula: C27H28FN5O6
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.20
• 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]-2-hydroxyacetamide
• SMILES: Cc1ccc(Nc2c3c(=O)n(CCCO)c(=O)n(-c4cccc(NC(=O)CO)c4)c3c(C)c(=O)n2C)c(F)c1
• InChI: InChI=1S/C27H28FN5O6/c1-15-8-9-20(19(28)12-15)30-24-22-23(16(2)25(37)31(24)3)33(27(39)32(26(22)38)10-5-11-34)18-7-4-6-17(13-18)29-21(36)14-35/h4,6-9,12-13,30,34-35H,5,10-11,14H2,1-3H3,(H,29,36)
• InChIKey: SBIVTRDORSRASJ-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 147.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]-2-hydroxyacetamide?

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]-2-hydroxyacetamide (CID 126538320) 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]-2-hydroxyacetamide.

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]-2-hydroxyacetamide?

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]-2-hydroxyacetamide is Cc1ccc(Nc2c3c(=O)n(CCCO)c(=O)n(-c4cccc(NC(=O)CO)c4)c3c(C)c(=O)n2C)c(F)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]-2-hydroxyacetamide?

The InChIKey is SBIVTRDORSRASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O6/c1-15-8-9-20(19(28)12-15)30-24-22-23(16(2)25(37)31(24)3)33(27(39)32(26(22)38)10-5-11-34)18-7-4-6-17(13-18)29-21(36)14-35/h4,6-9,12-13,30,34-35H,5,10-11,14H2,1-3H3,(H,29,36).

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]-2-hydroxyacetamide?

N-[3-[5-(2-fluoro-4-methylanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-hydroxyacetamide has a molecular weight of 537.55 g/mol, XLogP of 1.66, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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]-2-hydroxyacetamide is sourced from PubChem (CID 126538320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).