N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate

C70H69ClF8N16O9S3 — CID 162147019

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate (PubChem CID 162147019) has the molecular formula C70H69ClF8N16O9S3 and a molecular weight of 1562.06 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate
• PubChem CID: 162147019
• Molecular Formula: C70H69ClF8N16O9S3
• Molecular Weight: 1562.06 g/mol
• Exact Mass: 1560.42
• IUPAC Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate
• SMILES: Nc1ncnc2c1c(-c1ccc(NS(=O)c3c(F)cccc3F)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(Cl)c([NH+]([O-])O)c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3OC(F)(F)F)c(F)c1)cn2C1CCCC1.O.O.O
• InChI: InChI=1S/C24H21F4N5O2S.C23H22ClFN6O3S.C23H20F3N5OS.3H2O/c25-17-11-14(16-12-33(15-5-1-2-6-15)23-21(16)22(29)30-13-31-23)9-10-18(17)32-36(34)20-8-4-3-7-19(20)35-24(26,27)28;24-17-7-6-15(10-20(17)31(32)33)35(34)29-19-8-5-13(9-18(19)25)16-11-30(14-3-1-2-4-14)23-21(16)22(26)27-12-28-23;24-16-6-3-7-17(25)21(16)33(32)30-19-9-8-13(10-18(19)26)15-11-31(14-4-1-2-5-14)23-20(15)22(27)28-12-29-23;;;/h3-4,7-13,15,32H,1-2,5-6H2,(H2,29,30,31);5-12,14,29,31-32H,1-4H2,(H2,26,27,28);3,6-12,14,30H,1-2,4-5H2,(H2,27,28,29);3*1H2
• InChIKey: HILXTAUHDVEMFJ-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 408.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1562.06
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate?

The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate (CID 162147019) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate.

What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate?

The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate is Nc1ncnc2c1c(-c1ccc(NS(=O)c3c(F)cccc3F)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(Cl)c([NH+]([O-])O)c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3OC(F)(F)F)c(F)c1)cn2C1CCCC1.O.O.O.

What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate?

The InChIKey is HILXTAUHDVEMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O2S.C23H22ClFN6O3S.C23H20F3N5OS.3H2O/c25-17-11-14(16-12-33(15-5-1-2-6-15)23-21(16)22(29)30-13-31-23)9-10-18(17)32-36(34)20-8-4-3-7-19(20)35-24(26,27)28;24-17-7-6-15(10-20(17)31(32)33)35(34)29-19-8-5-13(9-18(19)25)16-11-30(14-3-1-2-4-14)23-21(16)22(26)27-12-28-23;24-16-6-3-7-17(25)21(16)33(32)30-19-9-8-13(10-18(19)26)15-11-31(14-4-1-2-5-14)23-20(15)22(27)28-12-29-23;;;/h3-4,7-13,15,32H,1-2,5-6H2,(H2,29,30,31);5-12,14,29,31-32H,1-4H2,(H2,26,27,28);3,6-12,14,30H,1-2,4-5H2,(H2,27,28,29);3*1H2.

What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate?

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate has a molecular weight of 1562.06 g/mol, XLogP of 12.97, 17 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfinamide;5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-2-chloro-N-hydroxybenzeneamine oxide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfinamide;trihydrate is sourced from PubChem (CID 162147019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).