N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide

C22H18Cl2FN5O3S — CID 67219277

IUPACN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide
SMILESCC(C)n1cc(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3Cl)c2Cl)c2c(N)ncnc21
InChIInChI=1S/C22H18Cl2FN5O3S/c1-11(2)30-9-14(18-21(26)27-10-28-22(18)30)20(31)13-4-3-5-16(19(13)24)29-34(32,33)17-7-6-12(25)8-15(17)23/h3-11,29H,1-2H3,(H2,26,27,28)
InChIKeyNJOATKKPFJPOPX-UHFFFAOYSA-N
MW522.39 g/mol
LogP5.07
Rot. Bonds6

About N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide

N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide (PubChem CID 67219277) has the molecular formula C22H18Cl2FN5O3S and a molecular weight of 522.39 g/mol. Its IUPAC name is N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide
PubChem CID67219277
Molecular FormulaC22H18Cl2FN5O3S
Molecular Weight522.39 g/mol
Exact Mass521.05
IUPAC NameN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide
SMILESCC(C)n1cc(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3Cl)c2Cl)c2c(N)ncnc21
InChIInChI=1S/C22H18Cl2FN5O3S/c1-11(2)30-9-14(18-21(26)27-10-28-22(18)30)20(31)13-4-3-5-16(19(13)24)29-34(32,33)17-7-6-12(25)8-15(17)23/h3-11,29H,1-2H3,(H2,26,27,28)
InChIKeyNJOATKKPFJPOPX-UHFFFAOYSA-N
XLogP5.07
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.39
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide (CID 67219277) is N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide is CC(C)n1cc(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3Cl)c2Cl)c2c(N)ncnc21.
What is the InChIKey of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide?
The InChIKey is NJOATKKPFJPOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN5O3S/c1-11(2)30-9-14(18-21(26)27-10-28-22(18)30)20(31)13-4-3-5-16(19(13)24)29-34(32,33)17-7-6-12(25)8-15(17)23/h3-11,29H,1-2H3,(H2,26,27,28).
What are the key properties of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide?
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide has a molecular weight of 522.39 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-2-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 67219277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).