N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide

C24H20ClFN6O2S — CID 54538598

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)c(Cl)c1
InChIInChI=1S/C24H20ClFN6O2S/c25-18-9-14(11-27)5-8-21(18)35(33,34)31-20-7-6-15(10-19(20)26)17-12-32(16-3-1-2-4-16)24-22(17)23(28)29-13-30-24/h5-10,12-13,16,31H,1-4H2,(H2,28,29,30)
InChIKeyZBNGFDJJKQRRTH-UHFFFAOYSA-N
MW510.98 g/mol
LogP5.26
Rot. Bonds5

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide (PubChem CID 54538598) has the molecular formula C24H20ClFN6O2S and a molecular weight of 510.98 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide
PubChem CID54538598
Molecular FormulaC24H20ClFN6O2S
Molecular Weight510.98 g/mol
Exact Mass510.10
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)c(Cl)c1
InChIInChI=1S/C24H20ClFN6O2S/c25-18-9-14(11-27)5-8-21(18)35(33,34)31-20-7-6-15(10-19(20)26)17-12-32(16-3-1-2-4-16)24-22(17)23(28)29-13-30-24/h5-10,12-13,16,31H,1-4H2,(H2,28,29,30)
InChIKeyZBNGFDJJKQRRTH-UHFFFAOYSA-N
XLogP5.26
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide (CID 54538598) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide is N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)c(Cl)c1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide?
The InChIKey is ZBNGFDJJKQRRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O2S/c25-18-9-14(11-27)5-8-21(18)35(33,34)31-20-7-6-15(10-19(20)26)17-12-32(16-3-1-2-4-16)24-22(17)23(28)29-13-30-24/h5-10,12-13,16,31H,1-4H2,(H2,28,29,30).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide has a molecular weight of 510.98 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-chloro-4-cyanobenzenesulfonamide is sourced from PubChem (CID 54538598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).