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

C27H29ClN10O — CID 139571209

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

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-[4-(methylamino)phenyl]pyrazol-5-yl]urea (PubChem CID 139571209) has the molecular formula C27H29ClN10O and a molecular weight of 545.05 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-(methylamino)phenyl]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-(methylamino)phenyl]pyrazol-5-yl]urea
• PubChem CID: 139571209
• Molecular Formula: C27H29ClN10O
• Molecular Weight: 545.05 g/mol
• Exact Mass: 544.22
• IUPAC Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-[4-(methylamino)phenyl]pyrazol-5-yl]urea
• SMILES: CNc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2Cl)cc1
• InChI: InChI=1S/C27H29ClN10O/c1-27(2,3)20-13-21(38(35-20)17-9-7-16(30-4)8-10-17)34-26(39)33-19-11-6-15(12-18(19)28)23-22-24(29)31-14-32-25(22)37(5)36-23/h6-14,30H,1-5H3,(H2,29,31,32)(H2,33,34,39)
• InChIKey: CNUSYHYSSLWKSI-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 140.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.05
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
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-(methylamino)phenyl]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-(methylamino)phenyl]pyrazol-5-yl]urea (CID 139571209) is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-[4-(methylamino)phenyl]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-(methylamino)phenyl]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-(methylamino)phenyl]pyrazol-5-yl]urea is CNc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2Cl)cc1.

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-(methylamino)phenyl]pyrazol-5-yl]urea?

The InChIKey is CNUSYHYSSLWKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN10O/c1-27(2,3)20-13-21(38(35-20)17-9-7-16(30-4)8-10-17)34-26(39)33-19-11-6-15(12-18(19)28)23-22-24(29)31-14-32-25(22)37(5)36-23/h6-14,30H,1-5H3,(H2,29,31,32)(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-(methylamino)phenyl]pyrazol-5-yl]urea?

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-[4-(methylamino)phenyl]pyrazol-5-yl]urea has a molecular weight of 545.05 g/mol, XLogP of 5.43, 5 rotatable bonds, 4 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-(methylamino)phenyl]pyrazol-5-yl]urea is sourced from PubChem (CID 139571209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).