N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide

C58H51F3N10O5S2 — CID 161471859

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide (PubChem CID 161471859) has the molecular formula C58H51F3N10O5S2 and a molecular weight of 1089.24 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide
• PubChem CID: 161471859
• Molecular Formula: C58H51F3N10O5S2
• Molecular Weight: 1089.24 g/mol
• Exact Mass: 1088.34
• IUPAC Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide
• SMILES: Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(-c4ccccc4)c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(Oc4ccc(F)cc4)c3)c(F)c1)cn2C1CCCC1
• InChI: InChI=1S/C29H25F2N5O3S.C29H26FN5O2S/c30-19-9-11-21(12-10-19)39-22-6-3-7-23(15-22)40(37,38)35-26-13-8-18(14-25(26)31)24-16-36(20-4-1-2-5-20)29-27(24)28(32)33-17-34-29;30-25-16-21(24-17-35(22-10-4-5-11-22)29-27(24)28(31)32-18-33-29)13-14-26(25)34-38(36,37)23-12-6-9-20(15-23)19-7-2-1-3-8-19/h3,6-17,20,35H,1-2,4-5H2,(H2,32,33,34);1-3,6-9,12-18,22,34H,4-5,10-11H2,(H2,31,32,33)
• InChIKey: WDEUKHPYDZXAGL-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 215.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.24
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide?

The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide (CID 161471859) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide.

What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide?

The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(-c4ccccc4)c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(Oc4ccc(F)cc4)c3)c(F)c1)cn2C1CCCC1.

What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide?

The InChIKey is WDEUKHPYDZXAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O3S.C29H26FN5O2S/c30-19-9-11-21(12-10-19)39-22-6-3-7-23(15-22)40(37,38)35-26-13-8-18(14-25(26)31)24-16-36(20-4-1-2-5-20)29-27(24)28(32)33-17-34-29;30-25-16-21(24-17-35(22-10-4-5-11-22)29-27(24)28(31)32-18-33-29)13-14-26(25)34-38(36,37)23-12-6-9-20(15-23)19-7-2-1-3-8-19/h3,6-17,20,35H,1-2,4-5H2,(H2,32,33,34);1-3,6-9,12-18,22,34H,4-5,10-11H2,(H2,31,32,33).

What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide?

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide has a molecular weight of 1089.24 g/mol, XLogP of 13.07, 13 rotatable bonds, 4 hydrogen bond donors, and 13 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-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide is sourced from PubChem (CID 161471859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).