N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate

C70H69Cl2F6N15O6S3 — CID 158555279

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate (PubChem CID 158555279) has the molecular formula C70H69Cl2F6N15O6S3 and a molecular weight of 1497.52 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate
• PubChem CID: 158555279
• Molecular Formula: C70H69Cl2F6N15O6S3
• Molecular Weight: 1497.52 g/mol
• Exact Mass: 1495.40
• IUPAC Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate
• SMILES: Cc1ccc(F)cc1S(=O)Nc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(F)c(Cl)c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(F)cc3Cl)c(F)c1)cn2C1CCCC1.O.O.O
• InChI: InChI=1S/C24H23F2N5OS.2C23H20ClF2N5OS.3H2O/c1-14-6-8-16(25)11-21(14)33(32)30-20-9-7-15(10-19(20)26)18-12-31(17-4-2-3-5-17)24-22(18)23(27)28-13-29-24;24-17-10-15(6-7-18(17)25)33(32)30-20-8-5-13(9-19(20)26)16-11-31(14-3-1-2-4-14)23-21(16)22(27)28-12-29-23;24-17-10-14(25)6-8-20(17)33(32)30-19-7-5-13(9-18(19)26)16-11-31(15-3-1-2-4-15)23-21(16)22(27)28-12-29-23;;;/h6-13,17,30H,2-5H2,1H3,(H2,27,28,29);5-12,14,30H,1-4H2,(H2,27,28,29);5-12,15,30H,1-4H2,(H2,27,28,29);3*1H2
• InChIKey: PDXPRAQENJIKNQ-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 351.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1497.52
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate?

The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate (CID 158555279) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate.

What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate?

The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate is Cc1ccc(F)cc1S(=O)Nc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(F)c(Cl)c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(F)cc3Cl)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-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate?

The InChIKey is PDXPRAQENJIKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5OS.2C23H20ClF2N5OS.3H2O/c1-14-6-8-16(25)11-21(14)33(32)30-20-9-7-15(10-19(20)26)18-12-31(17-4-2-3-5-17)24-22(18)23(27)28-13-29-24;24-17-10-15(6-7-18(17)25)33(32)30-20-8-5-13(9-19(20)26)16-11-31(14-3-1-2-4-14)23-21(16)22(27)28-12-29-23;24-17-10-14(25)6-8-20(17)33(32)30-19-7-5-13(9-18(19)26)16-11-31(15-3-1-2-4-15)23-21(16)22(27)28-12-29-23;;;/h6-13,17,30H,2-5H2,1H3,(H2,27,28,29);5-12,14,30H,1-4H2,(H2,27,28,29);5-12,15,30H,1-4H2,(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-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate?

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate has a molecular weight of 1497.52 g/mol, XLogP of 14.77, 15 rotatable bonds, 6 hydrogen bond donors, and 15 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-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate is sourced from PubChem (CID 158555279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).