1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea

C29H33N9O — CID 139571202

About 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea (PubChem CID 139571202) has the molecular formula C29H33N9O and a molecular weight of 523.65 g/mol. Its IUPAC name is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea
• PubChem CID: 139571202
• Molecular Formula: C29H33N9O
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.28
• IUPAC Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea
• SMILES: CC(C)c1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2)cc1
• InChI: InChI=1S/C29H33N9O/c1-17(2)18-9-13-21(14-10-18)38-23(15-22(35-38)29(3,4)5)34-28(39)33-20-11-7-19(8-12-20)25-24-26(30)31-16-32-27(24)37(6)36-25/h7-17H,1-6H3,(H2,30,31,32)(H2,33,34,39)
• InChIKey: PXVNKJCECJJVGM-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 128.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea (CID 139571202) is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea is CC(C)c1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2)cc1.

What is the InChIKey of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea?

The InChIKey is PXVNKJCECJJVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O/c1-17(2)18-9-13-21(14-10-18)38-23(15-22(35-38)29(3,4)5)34-28(39)33-20-11-7-19(8-12-20)25-24-26(30)31-16-32-27(24)37(6)36-25/h7-17H,1-6H3,(H2,30,31,32)(H2,33,34,39).

What are the key properties of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea?

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea has a molecular weight of 523.65 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 139571202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).