4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

C21H22N6O2S — CID 25213218

IUPAC4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
SMILES[H]/N=c1/c2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cn(-c3ccc(C)cc3)c2ncn1N
InChIInChI=1S/C21H22N6O2S/c1-14-4-8-16(9-5-14)26-12-18(19-20(22)27(23)13-24-21(19)26)15-6-10-17(11-7-15)30(28,29)25(2)3/h4-13,22H,23H2,1-3H3/b22-20-
InChIKeySTELRBKDUIIDQO-XDOYNYLZSA-N
MW422.51 g/mol
LogP2.25
Rot. Bonds4

About 4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 25213218) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID25213218
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
SMILES[H]/N=c1/c2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cn(-c3ccc(C)cc3)c2ncn1N
InChIInChI=1S/C21H22N6O2S/c1-14-4-8-16(9-5-14)26-12-18(19-20(22)27(23)13-24-21(19)26)15-6-10-17(11-7-15)30(28,29)25(2)3/h4-13,22H,23H2,1-3H3/b22-20-
InChIKeySTELRBKDUIIDQO-XDOYNYLZSA-N
XLogP2.25
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
CID 135949441
N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 138555662
4-[5-amino-4-cyano-1-(4-methylphenyl)pyrrol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 25216395
4-imino-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-5-amine
CID 98469428
4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
CID 90645423
4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide
CID 15304860
1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylthiourea
CID 21148494
N,N-dimethyl-4-[2-[5-(4-methylphenyl)tetrazol-2-yl]ethoxy]benzenesulfonamide
CID 24557123
[6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid
CID 164859735
7-(4-methylphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4083194
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
4-(4-azido-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzenesulfonamide
CID 11632532

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (CID 25213218) is 4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is [H]/N=c1/c2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cn(-c3ccc(C)cc3)c2ncn1N.
What is the InChIKey of 4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is STELRBKDUIIDQO-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-14-4-8-16(9-5-14)26-12-18(19-20(22)27(23)13-24-21(19)26)15-6-10-17(11-7-15)30(28,29)25(2)3/h4-13,22H,23H2,1-3H3/b22-20-.
What are the key properties of 4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 25213218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).