[2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid

C25H25F4N7O6S — CID 136947960

About [2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid

[2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid (PubChem CID 136947960) has the molecular formula C25H25F4N7O6S and a molecular weight of 627.58 g/mol. Its IUPAC name is [2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid.

Molecular Properties

• Compound Name: [2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid
• PubChem CID: 136947960
• Molecular Formula: C25H25F4N7O6S
• Molecular Weight: 627.58 g/mol
• Exact Mass: 627.15
• IUPAC Name: [2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid
• SMILES: CNC(=O)c1[nH]nc2nc(-c3cc(F)c(O)cc3CC(F)(F)F)nc(NCc3ccccc3N(CCCO)S(=O)(=O)O)c12
• InChI: InChI=1S/C25H25F4N7O6S/c1-30-24(39)20-19-22(31-12-13-5-2-3-6-17(13)36(7-4-8-37)43(40,41)42)32-21(33-23(19)35-34-20)15-10-16(26)18(38)9-14(15)11-25(27,28)29/h2-3,5-6,9-10,37-38H,4,7-8,11-12H2,1H3,(H,30,39)(H,40,41,42)(H2,31,32,33,34,35)
• InChIKey: UEWUHDVUXDBABB-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 193.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.58
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid?

The IUPAC name of [2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid (CID 136947960) is [2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid.

What is the SMILES notation for [2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid?

The canonical SMILES for [2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid is CNC(=O)c1[nH]nc2nc(-c3cc(F)c(O)cc3CC(F)(F)F)nc(NCc3ccccc3N(CCCO)S(=O)(=O)O)c12.

What is the InChIKey of [2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid?

The InChIKey is UEWUHDVUXDBABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7O6S/c1-30-24(39)20-19-22(31-12-13-5-2-3-6-17(13)36(7-4-8-37)43(40,41)42)32-21(33-23(19)35-34-20)15-10-16(26)18(38)9-14(15)11-25(27,28)29/h2-3,5-6,9-10,37-38H,4,7-8,11-12H2,1H3,(H,30,39)(H,40,41,42)(H2,31,32,33,34,35).

What are the key properties of [2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid?

[2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid has a molecular weight of 627.58 g/mol, XLogP of 2.93, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(methylcarbamoyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-(3-hydroxypropyl)sulfamic acid is sourced from PubChem (CID 136947960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).