1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea

C27H27ClFN9O — CID 139571121

About 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 139571121) has the molecular formula C27H27ClFN9O and a molecular weight of 548.03 g/mol. Its IUPAC name is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 139571121
• Molecular Formula: C27H27ClFN9O
• Molecular Weight: 548.03 g/mol
• Exact Mass: 547.20
• IUPAC Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2Cl)cc1F
• InChI: InChI=1S/C27H27ClFN9O/c1-14-6-8-16(11-18(14)29)38-21(12-20(35-38)27(2,3)4)34-26(39)33-19-9-7-15(10-17(19)28)23-22-24(30)31-13-32-25(22)37(5)36-23/h6-13H,1-5H3,(H2,30,31,32)(H2,33,34,39)
• InChIKey: UFPQJEJGCNJSGO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 128.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.03
LogP ≤ 5	5.84
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)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea (CID 139571121) is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea.

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

The canonical SMILES for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2Cl)cc1F.

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

The InChIKey is UFPQJEJGCNJSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN9O/c1-14-6-8-16(11-18(14)29)38-21(12-20(35-38)27(2,3)4)34-26(39)33-19-9-7-15(10-17(19)28)23-22-24(30)31-13-32-25(22)37(5)36-23/h6-13H,1-5H3,(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)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea?

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 548.03 g/mol, XLogP of 5.84, 4 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)-2-chlorophenyl]-3-[3-tert-butyl-1-(3-fluoro-4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 139571121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).