[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol

C27H30ClN9O — CID 139571157

About [4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol

[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol (PubChem CID 139571157) has the molecular formula C27H30ClN9O and a molecular weight of 532.05 g/mol. Its IUPAC name is [4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol.

Molecular Properties

• Compound Name: [4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol
• PubChem CID: 139571157
• Molecular Formula: C27H30ClN9O
• Molecular Weight: 532.05 g/mol
• Exact Mass: 531.23
• IUPAC Name: [4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)c(Cl)c2)cc1
• InChI: InChI=1S/C27H30ClN9O/c1-15-6-9-17(10-7-15)37-21(13-20(34-37)27(2,3)4)33-26(38)32-16-8-11-18(19(28)12-16)23-22-24(29)30-14-31-25(22)36(5)35-23/h6-14,26,32-33,38H,1-5H3,(H2,29,30,31)
• InChIKey: OCSKVULBDJLUJA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 131.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.05
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol?

The IUPAC name of [4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol (CID 139571157) is [4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol.

What is the SMILES notation for [4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol?

The canonical SMILES for [4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)c(Cl)c2)cc1.

What is the InChIKey of [4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol?

The InChIKey is OCSKVULBDJLUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN9O/c1-15-6-9-17(10-7-15)37-21(13-20(34-37)27(2,3)4)33-26(38)32-16-8-11-18(19(28)12-16)23-22-24(29)30-14-31-25(22)36(5)35-23/h6-14,26,32-33,38H,1-5H3,(H2,29,30,31).

What are the key properties of [4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol?

[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol has a molecular weight of 532.05 g/mol, XLogP of 4.86, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloroanilino]-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]methanol is sourced from PubChem (CID 139571157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).