2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one

C30H30FN7O2 — CID 163675714

About 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one

2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 163675714) has the molecular formula C30H30FN7O2 and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 163675714
• Molecular Formula: C30H30FN7O2
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one
• SMILES: C[C@H]1CCC[C@H]1Nc1nc2nn(Cc3ccc(-c4cccc(F)n4)cc3)c(Nc3ccccc3O)c2c(=O)n1C
• InChI: InChI=1S/C30H30FN7O2/c1-18-7-5-9-21(18)34-30-35-27-26(29(40)37(30)2)28(33-23-8-3-4-11-24(23)39)38(36-27)17-19-13-15-20(16-14-19)22-10-6-12-25(31)32-22/h3-4,6,8,10-16,18,21,33,39H,5,7,9,17H2,1-2H3,(H,34,35,36)/t18-,21+/m0/s1
• InChIKey: JGNDYNQSMQOPKG-GHTZIAJQSA-N
• XLogP: 5.43
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one (CID 163675714) is 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one is C[C@H]1CCC[C@H]1Nc1nc2nn(Cc3ccc(-c4cccc(F)n4)cc3)c(Nc3ccccc3O)c2c(=O)n1C.

What is the InChIKey of 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is JGNDYNQSMQOPKG-GHTZIAJQSA-N. The full InChI is InChI=1S/C30H30FN7O2/c1-18-7-5-9-21(18)34-30-35-27-26(29(40)37(30)2)28(33-23-8-3-4-11-24(23)39)38(36-27)17-19-13-15-20(16-14-19)22-10-6-12-25(31)32-22/h3-4,6,8,10-16,18,21,33,39H,5,7,9,17H2,1-2H3,(H,34,35,36)/t18-,21+/m0/s1.

What are the key properties of 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one?

2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 539.62 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3-(2-hydroxyanilino)-5-methyl-6-[[(1R,2S)-2-methylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 163675714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).