4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C25H20ClN5O2S — CID 162672716

IUPAC4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCc1ccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H20ClN5O2S/c1-16-2-8-19(9-3-16)30-24-23-22(17-4-6-18(26)7-5-17)14-31(25(23)29-15-28-24)20-10-12-21(13-11-20)34(27,32)33/h2-15H,1H3,(H2,27,32,33)(H,28,29,30)
InChIKeyGKZDIYSSZVNWOI-UHFFFAOYSA-N
MW489.99 g/mol
LogP5.44
Rot. Bonds5

About 4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162672716) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162672716
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC Name4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCc1ccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H20ClN5O2S/c1-16-2-8-19(9-3-16)30-24-23-22(17-4-6-18(26)7-5-17)14-31(25(23)29-15-28-24)20-10-12-21(13-11-20)34(27,32)33/h2-15H,1H3,(H2,27,32,33)(H,28,29,30)
InChIKeyGKZDIYSSZVNWOI-UHFFFAOYSA-N
XLogP5.44
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648685
N-[2-chloro-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461671
3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 54675413
N-methyl-3-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996588
3-[[5-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648329
3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648331
N-[2-chloro-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461655
N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461659
Rebalance
CID 451490
N-[2-(4-chlorophenyl)ethyl]-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4577200
3-chloro-N-[4-(7-methylimidazo[1,2-a]pyridin-6-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 127029994
4-chloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
CID 155526035

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162672716) is 4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is Cc1ccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is GKZDIYSSZVNWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-16-2-8-19(9-3-16)30-24-23-22(17-4-6-18(26)7-5-17)14-31(25(23)29-15-28-24)20-10-12-21(13-11-20)34(27,32)33/h2-15H,1H3,(H2,27,32,33)(H,28,29,30).
What are the key properties of 4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 489.99 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162672716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).