N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide

C24H23F2N5O2S — CID 67219275

IUPACN-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide
SMILESNc1ncnc2c1c(Cc1cccc(NS(=O)(=O)c3c(F)cccc3F)c1)cn2C1CCCC1
InChIInChI=1S/C24H23F2N5O2S/c25-19-9-4-10-20(26)22(19)34(32,33)30-17-6-3-5-15(12-17)11-16-13-31(18-7-1-2-8-18)24-21(16)23(27)28-14-29-24/h3-6,9-10,12-14,18,30H,1-2,7-8,11H2,(H2,27,28,29)
InChIKeyKHXWUFRFWLVSHJ-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.80
Rot. Bonds6

About N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide

N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 67219275) has the molecular formula C24H23F2N5O2S and a molecular weight of 483.54 g/mol. Its IUPAC name is N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide
PubChem CID67219275
Molecular FormulaC24H23F2N5O2S
Molecular Weight483.54 g/mol
Exact Mass483.15
IUPAC NameN-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide
SMILESNc1ncnc2c1c(Cc1cccc(NS(=O)(=O)c3c(F)cccc3F)c1)cn2C1CCCC1
InChIInChI=1S/C24H23F2N5O2S/c25-19-9-4-10-20(26)22(19)34(32,33)30-17-6-3-5-15(12-17)11-16-13-31(18-7-1-2-8-18)24-21(16)23(27)28-14-29-24/h3-6,9-10,12-14,18,30H,1-2,7-8,11H2,(H2,27,28,29)
InChIKeyKHXWUFRFWLVSHJ-UHFFFAOYSA-N
XLogP4.80
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide (CID 67219275) is N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide is Nc1ncnc2c1c(Cc1cccc(NS(=O)(=O)c3c(F)cccc3F)c1)cn2C1CCCC1.
What is the InChIKey of N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is KHXWUFRFWLVSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2S/c25-19-9-4-10-20(26)22(19)34(32,33)30-17-6-3-5-15(12-17)11-16-13-31(18-7-1-2-8-18)24-21(16)23(27)28-14-29-24/h3-6,9-10,12-14,18,30H,1-2,7-8,11H2,(H2,27,28,29).
What are the key properties of N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 483.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 67219275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).