4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide

C19H22N8O2S2 — CID 87849750

IUPAC4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide
SMILESCCc1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3c(ncn3C)n2)nc1C
InChIInChI=1S/C19H22N8O2S2/c1-4-14-11(2)23-19(30-14)26-18-24-16(15-17(25-18)22-10-27(15)3)21-9-12-5-7-13(8-6-12)31(20,28)29/h5-8,10H,4,9H2,1-3H3,(H2,20,28,29)(H2,21,23,24,25,26)
InChIKeyVHNHDLGUWFKJFE-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.69
Rot. Bonds7

About 4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide

4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide (PubChem CID 87849750) has the molecular formula C19H22N8O2S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide
PubChem CID87849750
Molecular FormulaC19H22N8O2S2
Molecular Weight458.57 g/mol
Exact Mass458.13
IUPAC Name4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide
SMILESCCc1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3c(ncn3C)n2)nc1C
InChIInChI=1S/C19H22N8O2S2/c1-4-14-11(2)23-19(30-14)26-18-24-16(15-17(25-18)22-10-27(15)3)21-9-12-5-7-13(8-6-12)31(20,28)29/h5-8,10H,4,9H2,1-3H3,(H2,20,28,29)(H2,21,23,24,25,26)
InChIKeyVHNHDLGUWFKJFE-UHFFFAOYSA-N
XLogP2.69
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide (CID 87849750) is 4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide is CCc1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3c(ncn3C)n2)nc1C.
What is the InChIKey of 4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide?
The InChIKey is VHNHDLGUWFKJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2S2/c1-4-14-11(2)23-19(30-14)26-18-24-16(15-17(25-18)22-10-27(15)3)21-9-12-5-7-13(8-6-12)31(20,28)29/h5-8,10H,4,9H2,1-3H3,(H2,20,28,29)(H2,21,23,24,25,26).
What are the key properties of 4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide?
4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide has a molecular weight of 458.57 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)amino]-7-methylpurin-6-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 87849750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).