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

C24H21F2N7O2S — CID 11352718

IUPACN-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1nc3ccc(NS(=O)(=O)c4c(F)cccc4F)cc3[nH]1)cn2C1CCCC1
InChIInChI=1S/C24H21F2N7O2S/c25-16-6-3-7-17(26)21(16)36(34,35)32-13-8-9-18-19(10-13)31-23(30-18)15-11-33(14-4-1-2-5-14)24-20(15)22(27)28-12-29-24/h3,6-12,14,32H,1-2,4-5H2,(H,30,31)(H2,27,28,29)
InChIKeyDJCDHWXQLRMRTB-UHFFFAOYSA-N
MW509.54 g/mol
LogP4.75
Rot. Bonds5

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

N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 11352718) has the molecular formula C24H21F2N7O2S and a molecular weight of 509.54 g/mol. Its IUPAC name is N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide
PubChem CID11352718
Molecular FormulaC24H21F2N7O2S
Molecular Weight509.54 g/mol
Exact Mass509.14
IUPAC NameN-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1nc3ccc(NS(=O)(=O)c4c(F)cccc4F)cc3[nH]1)cn2C1CCCC1
InChIInChI=1S/C24H21F2N7O2S/c25-16-6-3-7-17(26)21(16)36(34,35)32-13-8-9-18-19(10-13)31-23(30-18)15-11-33(14-4-1-2-5-14)24-20(15)22(27)28-12-29-24/h3,6-12,14,32H,1-2,4-5H2,(H,30,31)(H2,27,28,29)
InChIKeyDJCDHWXQLRMRTB-UHFFFAOYSA-N
XLogP4.75
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide (CID 11352718) is N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide is Nc1ncnc2c1c(-c1nc3ccc(NS(=O)(=O)c4c(F)cccc4F)cc3[nH]1)cn2C1CCCC1.
What is the InChIKey of N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is DJCDHWXQLRMRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O2S/c25-16-6-3-7-17(26)21(16)36(34,35)32-13-8-9-18-19(10-13)31-23(30-18)15-11-33(14-4-1-2-5-14)24-20(15)22(27)28-12-29-24/h3,6-12,14,32H,1-2,4-5H2,(H,30,31)(H2,27,28,29).
What are the key properties of N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide?
N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 509.54 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 11352718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).