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

C24H22FN7O2S — CID 69317589

IUPACN-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-fluorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1nc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3[nH]1)cn2C1CCCC1
InChIInChI=1S/C24H22FN7O2S/c25-14-4-3-7-17(10-14)35(33,34)31-15-8-9-19-20(11-15)30-23(29-19)18-12-32(16-5-1-2-6-16)24-21(18)22(26)27-13-28-24/h3-4,7-13,16,31H,1-2,5-6H2,(H,29,30)(H2,26,27,28)
InChIKeyHTBQLGDWTBABJX-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.61
Rot. Bonds5

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

N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-fluorobenzenesulfonamide (PubChem CID 69317589) has the molecular formula C24H22FN7O2S and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-fluorobenzenesulfonamide
PubChem CID69317589
Molecular FormulaC24H22FN7O2S
Molecular Weight491.55 g/mol
Exact Mass491.15
IUPAC NameN-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-fluorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1nc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3[nH]1)cn2C1CCCC1
InChIInChI=1S/C24H22FN7O2S/c25-14-4-3-7-17(10-14)35(33,34)31-15-8-9-19-20(11-15)30-23(29-19)18-12-32(16-5-1-2-6-16)24-21(18)22(26)27-13-28-24/h3-4,7-13,16,31H,1-2,5-6H2,(H,29,30)(H2,26,27,28)
InChIKeyHTBQLGDWTBABJX-UHFFFAOYSA-N
XLogP4.61
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.61
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]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-fluorobenzenesulfonamide (CID 69317589) is N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-fluorobenzenesulfonamide is Nc1ncnc2c1c(-c1nc3ccc(NS(=O)(=O)c4cccc(F)c4)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]-3-fluorobenzenesulfonamide?
The InChIKey is HTBQLGDWTBABJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2S/c25-14-4-3-7-17(10-14)35(33,34)31-15-8-9-19-20(11-15)30-23(29-19)18-12-32(16-5-1-2-6-16)24-21(18)22(26)27-13-28-24/h3-4,7-13,16,31H,1-2,5-6H2,(H,29,30)(H2,26,27,28).
What are the key properties of N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-fluorobenzenesulfonamide?
N-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-fluorobenzenesulfonamide has a molecular weight of 491.55 g/mol, XLogP of 4.61, 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]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 69317589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).