4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C23H26N6S — CID 154827133

IUPAC4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCC(C)CC3)c3c(ccn3-c3ccccc3)n2)sn1
InChIInChI=1S/C23H26N6S/c1-15-8-10-17(11-9-15)24-22-21-19(12-13-29(21)18-6-4-3-5-7-18)25-23(27-22)26-20-14-16(2)28-30-20/h3-7,12-15,17H,8-11H2,1-2H3,(H2,24,25,26,27)
InChIKeyHSKRNEYYDURAFV-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.92
Rot. Bonds5

About 4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 154827133) has the molecular formula C23H26N6S and a molecular weight of 418.57 g/mol. Its IUPAC name is 4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID154827133
Molecular FormulaC23H26N6S
Molecular Weight418.57 g/mol
Exact Mass418.19
IUPAC Name4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCC(C)CC3)c3c(ccn3-c3ccccc3)n2)sn1
InChIInChI=1S/C23H26N6S/c1-15-8-10-17(11-9-15)24-22-21-19(12-13-29(21)18-6-4-3-5-7-18)25-23(27-22)26-20-14-16(2)28-30-20/h3-7,12-15,17H,8-11H2,1-2H3,(H2,24,25,26,27)
InChIKeyHSKRNEYYDURAFV-UHFFFAOYSA-N
XLogP5.92
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine 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-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 154827133) is 4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC3CCC(C)CC3)c3c(ccn3-c3ccccc3)n2)sn1.
What is the InChIKey of 4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is HSKRNEYYDURAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6S/c1-15-8-10-17(11-9-15)24-22-21-19(12-13-29(21)18-6-4-3-5-7-18)25-23(27-22)26-20-14-16(2)28-30-20/h3-7,12-15,17H,8-11H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 418.57 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylcyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154827133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).