N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide

C46H42Cl2F2N10O4S2 — CID 161270563

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(F)c3)c(Cl)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3F)c(Cl)c1)cn2C1CCCC1
InChIInChI=1S/2C23H21ClFN5O2S/c24-19-10-14(8-9-20(19)29-33(31,32)17-7-3-4-15(25)11-17)18-12-30(16-5-1-2-6-16)23-21(18)22(26)27-13-28-23;24-17-11-14(9-10-19(17)29-33(31,32)20-8-4-3-7-18(20)25)16-12-30(15-5-1-2-6-15)23-21(16)22(26)27-13-28-23/h3-4,7-13,16,29H,1-2,5-6H2,(H2,26,27,28);3-4,7-13,15,29H,1-2,5-6H2,(H2,26,27,28)
InChIKeyVDTGKLHEAFMNKA-UHFFFAOYSA-N
MW971.94 g/mol
LogP10.78
Rot. Bonds10

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide (PubChem CID 161270563) has the molecular formula C46H42Cl2F2N10O4S2 and a molecular weight of 971.94 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide
PubChem CID161270563
Molecular FormulaC46H42Cl2F2N10O4S2
Molecular Weight971.94 g/mol
Exact Mass970.22
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(F)c3)c(Cl)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3F)c(Cl)c1)cn2C1CCCC1
InChIInChI=1S/2C23H21ClFN5O2S/c24-19-10-14(8-9-20(19)29-33(31,32)17-7-3-4-15(25)11-17)18-12-30(16-5-1-2-6-16)23-21(18)22(26)27-13-28-23;24-17-11-14(9-10-19(17)29-33(31,32)20-8-4-3-7-18(20)25)16-12-30(15-5-1-2-6-15)23-21(16)22(26)27-13-28-23/h3-4,7-13,16,29H,1-2,5-6H2,(H2,26,27,28);3-4,7-13,15,29H,1-2,5-6H2,(H2,26,27,28)
InChIKeyVDTGKLHEAFMNKA-UHFFFAOYSA-N
XLogP10.78
TPSA205.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.94
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-1-sulfonamide
CID 58089253
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide
CID 58089333
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
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide
CID 58089307
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 59981322
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide
CID 142967913
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
CID 11981347
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfinamide
CID 58089362
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide
CID 58089341
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide
CID 59981393
7-cyclopentyl-5-[1-(2,6-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67218829
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
CID 59981413

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide (CID 161270563) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(F)c3)c(Cl)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3F)c(Cl)c1)cn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide?
The InChIKey is VDTGKLHEAFMNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21ClFN5O2S/c24-19-10-14(8-9-20(19)29-33(31,32)17-7-3-4-15(25)11-17)18-12-30(16-5-1-2-6-16)23-21(18)22(26)27-13-28-23;24-17-11-14(9-10-19(17)29-33(31,32)20-8-4-3-7-18(20)25)16-12-30(15-5-1-2-6-15)23-21(16)22(26)27-13-28-23/h3-4,7-13,16,29H,1-2,5-6H2,(H2,26,27,28);3-4,7-13,15,29H,1-2,5-6H2,(H2,26,27,28).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide has a molecular weight of 971.94 g/mol, XLogP of 10.78, 10 rotatable bonds, 4 hydrogen bond donors, and 12 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-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 161270563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).