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

C27H25ClN10O — CID 139571201

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

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-cyanophenyl)pyrazol-5-yl]urea (PubChem CID 139571201) has the molecular formula C27H25ClN10O and a molecular weight of 541.02 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-(4-cyanophenyl)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-(4-cyanophenyl)pyrazol-5-yl]urea
• PubChem CID: 139571201
• Molecular Formula: C27H25ClN10O
• Molecular Weight: 541.02 g/mol
• Exact Mass: 540.19
• IUPAC Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-cyanophenyl)pyrazol-5-yl]urea
• SMILES: Cn1nc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C#N)cc3)c(Cl)c2)c2c(N)ncnc21
• InChI: InChI=1S/C27H25ClN10O/c1-27(2,3)20-12-21(38(35-20)17-8-5-15(13-29)6-9-17)34-26(39)33-19-10-7-16(11-18(19)28)23-22-24(30)31-14-32-25(22)37(4)36-23/h5-12,14H,1-4H3,(H2,30,31,32)(H2,33,34,39)
• InChIKey: XPEVGPTZFRCUFD-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 152.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.02
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-cyanophenyl)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-(4-cyanophenyl)pyrazol-5-yl]urea (CID 139571201) is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-cyanophenyl)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-(4-cyanophenyl)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-(4-cyanophenyl)pyrazol-5-yl]urea is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C#N)cc3)c(Cl)c2)c2c(N)ncnc21.

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

The InChIKey is XPEVGPTZFRCUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN10O/c1-27(2,3)20-12-21(38(35-20)17-8-5-15(13-29)6-9-17)34-26(39)33-19-10-7-16(11-18(19)28)23-22-24(30)31-14-32-25(22)37(4)36-23/h5-12,14H,1-4H3,(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-(4-cyanophenyl)pyrazol-5-yl]urea?

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-cyanophenyl)pyrazol-5-yl]urea has a molecular weight of 541.02 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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-(4-cyanophenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 139571201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).