N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate

C73H66Cl2F15N15O6S3 — CID 159336105

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate (PubChem CID 159336105) has the molecular formula C73H66Cl2F15N15O6S3 and a molecular weight of 1701.51 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate
• PubChem CID: 159336105
• Molecular Formula: C73H66Cl2F15N15O6S3
• Molecular Weight: 1701.51 g/mol
• Exact Mass: 1699.36
• IUPAC Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate
• SMILES: Nc1ncnc2c1c(-c1ccc(NS(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3cc(C(F)(F)F)ccc3Cl)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(C(F)(F)F)cc3Cl)c(F)c1)cn2C1CCCC1.O.O.O
• InChI: InChI=1S/C25H20F7N5OS.2C24H20ClF4N5OS.3H2O/c26-19-7-13(18-11-37(16-3-1-2-4-16)23-21(18)22(33)34-12-35-23)5-6-20(19)36-39(38)17-9-14(24(27,28)29)8-15(10-17)25(30,31)32;25-17-7-6-14(24(27,28)29)10-20(17)36(35)33-19-8-5-13(9-18(19)26)16-11-34(15-3-1-2-4-15)23-21(16)22(30)31-12-32-23;25-17-10-14(24(27,28)29)6-8-20(17)36(35)33-19-7-5-13(9-18(19)26)16-11-34(15-3-1-2-4-15)23-21(16)22(30)31-12-32-23;;;/h5-12,16,36H,1-4H2,(H2,33,34,35);2*5-12,15,33H,1-4H2,(H2,30,31,32);3*1H2
• InChIKey: HJIMCTWTAWIXNR-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 351.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1701.51
LogP ≤ 5	18.12
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]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate?

The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate (CID 159336105) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate.

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

The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate is Nc1ncnc2c1c(-c1ccc(NS(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3cc(C(F)(F)F)ccc3Cl)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(C(F)(F)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]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate?

The InChIKey is HJIMCTWTAWIXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7N5OS.2C24H20ClF4N5OS.3H2O/c26-19-7-13(18-11-37(16-3-1-2-4-16)23-21(18)22(33)34-12-35-23)5-6-20(19)36-39(38)17-9-14(24(27,28)29)8-15(10-17)25(30,31)32;25-17-7-6-14(24(27,28)29)10-20(17)36(35)33-19-8-5-13(9-18(19)26)16-11-34(15-3-1-2-4-15)23-21(16)22(30)31-12-32-23;25-17-10-14(24(27,28)29)6-8-20(17)36(35)33-19-7-5-13(9-18(19)26)16-11-34(15-3-1-2-4-15)23-21(16)22(30)31-12-32-23;;;/h5-12,16,36H,1-4H2,(H2,33,34,35);2*5-12,15,33H,1-4H2,(H2,30,31,32);3*1H2.

What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate?

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate has a molecular weight of 1701.51 g/mol, XLogP of 18.12, 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]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate is sourced from PubChem (CID 159336105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).