N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate

C74H74Cl2F3N15O6S3 — CID 158470850

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate (PubChem CID 158470850) has the molecular formula C74H74Cl2F3N15O6S3 and a molecular weight of 1493.61 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate
• PubChem CID: 158470850
• Molecular Formula: C74H74Cl2F3N15O6S3
• Molecular Weight: 1493.61 g/mol
• Exact Mass: 1491.44
• IUPAC Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate
• SMILES: Cc1ccc(S(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)cc1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3c(Cl)cccc3Cl)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc4ccccc4c3)c(F)c1)cn2C1CCCC1.O.O.O
• InChI: InChI=1S/C27H24FN5OS.C24H24FN5OS.C23H20Cl2FN5OS.3H2O/c28-23-14-19(22-15-33(20-7-3-4-8-20)27-25(22)26(29)30-16-31-27)10-12-24(23)32-35(34)21-11-9-17-5-1-2-6-18(17)13-21;1-15-6-9-18(10-7-15)32(31)29-21-11-8-16(12-20(21)25)19-13-30(17-4-2-3-5-17)24-22(19)23(26)27-14-28-24;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;;;/h1-2,5-6,9-16,20,32H,3-4,7-8H2,(H2,29,30,31);6-14,17,29H,2-5H2,1H3,(H2,26,27,28);3,6-12,14,30H,1-2,4-5H2,(H2,27,28,29);3*1H2
• InChIKey: UADUAKMXGURGHU-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 351.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1493.61
LogP ≤ 5	15.50
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]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate?

The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate (CID 158470850) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate.

What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate?

The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate is Cc1ccc(S(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)cc1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3c(Cl)cccc3Cl)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc4ccccc4c3)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-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate?

The InChIKey is UADUAKMXGURGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5OS.C24H24FN5OS.C23H20Cl2FN5OS.3H2O/c28-23-14-19(22-15-33(20-7-3-4-8-20)27-25(22)26(29)30-16-31-27)10-12-24(23)32-35(34)21-11-9-17-5-1-2-6-18(17)13-21;1-15-6-9-18(10-7-15)32(31)29-21-11-8-16(12-20(21)25)19-13-30(17-4-2-3-5-17)24-22(19)23(26)27-14-28-24;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;;;/h1-2,5-6,9-16,20,32H,3-4,7-8H2,(H2,29,30,31);6-14,17,29H,2-5H2,1H3,(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-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate?

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate has a molecular weight of 1493.61 g/mol, XLogP of 15.50, 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]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate is sourced from PubChem (CID 158470850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).