3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

C25H28N6O2S — CID 42675816

IUPAC3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3nc(C)nc4c3c(C)nn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N6O2S/c1-18-10-12-22(13-11-18)34(32,33)30-15-7-14-29(16-17-30)24-23-19(2)28-31(21-8-5-4-6-9-21)25(23)27-20(3)26-24/h4-6,8-13H,7,14-17H2,1-3H3
InChIKeyJBGMICQSNWBOMX-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.64
Rot. Bonds4

About 3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 42675816) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID42675816
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3nc(C)nc4c3c(C)nn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N6O2S/c1-18-10-12-22(13-11-18)34(32,33)30-15-7-14-29(16-17-30)24-23-19(2)28-31(21-8-5-4-6-9-21)25(23)27-20(3)26-24/h4-6,8-13H,7,14-17H2,1-3H3
InChIKeyJBGMICQSNWBOMX-UHFFFAOYSA-N
XLogP3.64
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine 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

3-methyl-1-(4-methylphenyl)-6-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 2551666
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 93126780
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine
CID 42679184
6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 42671620
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine
CID 42821292
[4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 42679094
1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
CID 4621590
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline
CID 17455125
6-cyclopropyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 42671904
1-(4-chlorophenyl)sulfonyl-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine
CID 90507181
2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol
CID 46132794
6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 46335140

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 42675816) is 3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is Cc1ccc(S(=O)(=O)N2CCCN(c3nc(C)nc4c3c(C)nn4-c3ccccc3)CC2)cc1.
What is the InChIKey of 3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is JBGMICQSNWBOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-18-10-12-22(13-11-18)34(32,33)30-15-7-14-29(16-17-30)24-23-19(2)28-31(21-8-5-4-6-9-21)25(23)27-20(3)26-24/h4-6,8-13H,7,14-17H2,1-3H3.
What are the key properties of 3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 476.61 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 42675816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).