1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea

C48H46F4N12O2 — CID 90754446

About 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea

1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea (PubChem CID 90754446) has the molecular formula C48H46F4N12O2 and a molecular weight of 898.97 g/mol. Its IUPAC name is 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea
• PubChem CID: 90754446
• Molecular Formula: C48H46F4N12O2
• Molecular Weight: 898.97 g/mol
• Exact Mass: 898.38
• IUPAC Name: 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea
• SMILES: Cc1ccccc1NC(=O)N(c1ccc(-c2cc(C(C)(C)C)nc3n[nH]c(N)c23)cc1)N(C(=O)Nc1cccc(C(F)(F)F)c1F)c1ccc(-c2cc(C(C)(C)C)nc3n[nH]c(N)c23)cc1
• InChI: InChI=1S/C48H46F4N12O2/c1-25-11-8-9-13-33(25)55-44(65)63(28-19-15-26(16-20-28)30-23-35(46(2,3)4)57-42-37(30)40(53)59-61-42)64(45(66)56-34-14-10-12-32(39(34)49)48(50,51)52)29-21-17-27(18-22-29)31-24-36(47(5,6)7)58-43-38(31)41(54)60-62-43/h8-24H,1-7H3,(H,55,65)(H,56,66)(H3,53,57,59,61)(H3,54,58,60,62)
• InChIKey: OTIGUNQPWGLSNO-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 199.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.97
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea?

The IUPAC name of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea (CID 90754446) is 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea.

What is the SMILES notation for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea?

The canonical SMILES for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)N(c1ccc(-c2cc(C(C)(C)C)nc3n[nH]c(N)c23)cc1)N(C(=O)Nc1cccc(C(F)(F)F)c1F)c1ccc(-c2cc(C(C)(C)C)nc3n[nH]c(N)c23)cc1.

What is the InChIKey of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea?

The InChIKey is OTIGUNQPWGLSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46F4N12O2/c1-25-11-8-9-13-33(25)55-44(65)63(28-19-15-26(16-20-28)30-23-35(46(2,3)4)57-42-37(30)40(53)59-61-42)64(45(66)56-34-14-10-12-32(39(34)49)48(50,51)52)29-21-17-27(18-22-29)31-24-36(47(5,6)7)58-43-38(31)41(54)60-62-43/h8-24H,1-7H3,(H,55,65)(H,56,66)(H3,53,57,59,61)(H3,54,58,60,62).

What are the key properties of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea?

1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea has a molecular weight of 898.97 g/mol, XLogP of 11.48, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]-1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 90754446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).