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

C23H20Cl2FN5O2S — CID 54519696

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c(F)c1)cn2C1CCCC1
InChIInChI=1S/C23H20Cl2FN5O2S/c24-16-6-3-7-19(21(16)25)34(32,33)30-18-9-8-13(10-17(18)26)15-11-31(14-4-1-2-5-14)23-20(15)22(27)28-12-29-23/h3,6-12,14,30H,1-2,4-5H2,(H2,27,28,29)
InChIKeyYOXBWZGZQRKJPS-UHFFFAOYSA-N
MW520.42 g/mol
LogP6.04
Rot. Bonds5

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

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide (PubChem CID 54519696) has the molecular formula C23H20Cl2FN5O2S and a molecular weight of 520.42 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide
PubChem CID54519696
Molecular FormulaC23H20Cl2FN5O2S
Molecular Weight520.42 g/mol
Exact Mass519.07
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c(F)c1)cn2C1CCCC1
InChIInChI=1S/C23H20Cl2FN5O2S/c24-16-6-3-7-19(21(16)25)34(32,33)30-18-9-8-13(10-17(18)26)15-11-31(14-4-1-2-5-14)23-20(15)22(27)28-12-29-23/h3,6-12,14,30H,1-2,4-5H2,(H2,27,28,29)
InChIKeyYOXBWZGZQRKJPS-UHFFFAOYSA-N
XLogP6.04
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-2,3-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide (CID 54519696) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c(F)c1)cn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide?
The InChIKey is YOXBWZGZQRKJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN5O2S/c24-16-6-3-7-19(21(16)25)34(32,33)30-18-9-8-13(10-17(18)26)15-11-31(14-4-1-2-5-14)23-20(15)22(27)28-12-29-23/h3,6-12,14,30H,1-2,4-5H2,(H2,27,28,29).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 520.42 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 54519696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).