7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one

C27H19ClFN7O2 — CID 58158250

About 7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one

7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one (PubChem CID 58158250) has the molecular formula C27H19ClFN7O2 and a molecular weight of 527.95 g/mol. Its IUPAC name is 7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one
• PubChem CID: 58158250
• Molecular Formula: C27H19ClFN7O2
• Molecular Weight: 527.95 g/mol
• Exact Mass: 527.13
• IUPAC Name: 7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one
• SMILES: Cc1ccnc2cc(Cn3nc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
• InChI: InChI=1S/C27H19ClFN7O2/c1-14-8-9-31-19-11-16(36(27(38)22(14)19)20-5-3-2-4-18(20)29)12-35-26-23(25(30)32-13-33-26)24(34-35)15-6-7-17(28)21(37)10-15/h2-11,13,37H,12H2,1H3,(H2,30,32,33)
• InChIKey: XSBMUHKULCNPMU-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.95
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one?

The IUPAC name of 7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one (CID 58158250) is 7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one.

What is the SMILES notation for 7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one?

The canonical SMILES for 7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one is Cc1ccnc2cc(Cn3nc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12.

What is the InChIKey of 7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one?

The InChIKey is XSBMUHKULCNPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN7O2/c1-14-8-9-31-19-11-16(36(27(38)22(14)19)20-5-3-2-4-18(20)29)12-35-26-23(25(30)32-13-33-26)24(34-35)15-6-7-17(28)21(37)10-15/h2-11,13,37H,12H2,1H3,(H2,30,32,33).

What are the key properties of 7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one?

7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one has a molecular weight of 527.95 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one is sourced from PubChem (CID 58158250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).