4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

C21H26N8OS — CID 135129226

IUPAC4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCOC1CCC(Nc2nc(Nc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1
InChIInChI=1S/C21H26N8OS/c1-13-10-18(31-27-13)25-21-24-17-8-9-29(15-11-22-28(2)12-15)19(17)20(26-21)23-14-4-6-16(30-3)7-5-14/h8-12,14,16H,4-7H2,1-3H3,(H2,23,24,25,26)
InChIKeyRIYQJWSHAKXWOO-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.03
Rot. Bonds6

About 4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 135129226) has the molecular formula C21H26N8OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID135129226
Molecular FormulaC21H26N8OS
Molecular Weight438.56 g/mol
Exact Mass438.20
IUPAC Name4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCOC1CCC(Nc2nc(Nc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1
InChIInChI=1S/C21H26N8OS/c1-13-10-18(31-27-13)25-21-24-17-8-9-29(15-11-22-28(2)12-15)19(17)20(26-21)23-14-4-6-16(30-3)7-5-14/h8-12,14,16H,4-7H2,1-3H3,(H2,23,24,25,26)
InChIKeyRIYQJWSHAKXWOO-UHFFFAOYSA-N
XLogP4.03
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[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-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 135129226) is 4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is COC1CCC(Nc2nc(Nc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1.
What is the InChIKey of 4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is RIYQJWSHAKXWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8OS/c1-13-10-18(31-27-13)25-21-24-17-8-9-29(15-11-22-28(2)12-15)19(17)20(26-21)23-14-4-6-16(30-3)7-5-14/h8-12,14,16H,4-7H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 438.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 135129226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).