N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide

C83H73F4N17O8S3 — CID 161307124

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide (PubChem CID 161307124) has the molecular formula C83H73F4N17O8S3 and a molecular weight of 1608.80 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide
• PubChem CID: 161307124
• Molecular Formula: C83H73F4N17O8S3
• Molecular Weight: 1608.80 g/mol
• Exact Mass: 1607.49
• IUPAC Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide
• SMILES: Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(Oc4ccc(F)cc4)cc3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(Oc4ccncc4)cc3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c1)cn2C1CCCC1
• InChI: InChI=1S/C29H25F2N5O3S.C28H25FN6O3S.C26H23FN6O2S/c30-19-6-8-21(9-7-19)39-22-10-12-23(13-11-22)40(37,38)35-26-14-5-18(15-25(26)31)24-16-36(20-3-1-2-4-20)29-27(24)28(32)33-17-34-29;29-24-15-18(23-16-35(19-3-1-2-4-19)28-26(23)27(30)32-17-33-28)5-10-25(24)34-39(36,37)22-8-6-20(7-9-22)38-21-11-13-31-14-12-21;27-20-13-17(19-14-33(18-7-1-2-8-18)26-23(19)25(28)30-15-31-26)10-11-21(20)32-36(34,35)22-9-3-5-16-6-4-12-29-24(16)22/h5-17,20,35H,1-4H2,(H2,32,33,34);5-17,19,34H,1-4H2,(H2,30,32,33);3-6,9-15,18,32H,1-2,7-8H2,(H2,28,30,31)
• InChIKey: VIKBYZJXNXJLQL-UHFFFAOYSA-N
• XLogP: 17.87
• TPSA: 352.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1608.80
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide (CID 161307124) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(Oc4ccc(F)cc4)cc3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(Oc4ccncc4)cc3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c1)cn2C1CCCC1.

What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide?

The InChIKey is VIKBYZJXNXJLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O3S.C28H25FN6O3S.C26H23FN6O2S/c30-19-6-8-21(9-7-19)39-22-10-12-23(13-11-22)40(37,38)35-26-14-5-18(15-25(26)31)24-16-36(20-3-1-2-4-20)29-27(24)28(32)33-17-34-29;29-24-15-18(23-16-35(19-3-1-2-4-19)28-26(23)27(30)32-17-33-28)5-10-25(24)34-39(36,37)22-8-6-20(7-9-22)38-21-11-13-31-14-12-21;27-20-13-17(19-14-33(18-7-1-2-8-18)26-23(19)25(28)30-15-31-26)10-11-21(20)32-36(34,35)22-9-3-5-16-6-4-12-29-24(16)22/h5-17,20,35H,1-4H2,(H2,32,33,34);5-17,19,34H,1-4H2,(H2,30,32,33);3-6,9-15,18,32H,1-2,7-8H2,(H2,28,30,31).

What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide?

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide has a molecular weight of 1608.80 g/mol, XLogP of 17.87, 19 rotatable bonds, 6 hydrogen bond donors, and 22 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]-4-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-pyridin-4-yloxybenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 161307124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).