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

C20H24N8S — CID 135129090

IUPAC4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCCCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C20H24N8S/c1-13-10-17(29-26-13)24-20-23-16-8-9-28(15-11-21-27(2)12-15)18(16)19(25-20)22-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H2,22,23,24,25)
InChIKeyCELQMLFVNNIPEQ-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.41
Rot. Bonds5

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

4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 135129090) has the molecular formula C20H24N8S and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-N-cyclohexyl-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-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID135129090
Molecular FormulaC20H24N8S
Molecular Weight408.54 g/mol
Exact Mass408.18
IUPAC Name4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCCCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C20H24N8S/c1-13-10-17(29-26-13)24-20-23-16-8-9-28(15-11-21-27(2)12-15)18(16)19(25-20)22-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H2,22,23,24,25)
InChIKeyCELQMLFVNNIPEQ-UHFFFAOYSA-N
XLogP4.41
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-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-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 135129090) is 4-N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC3CCCCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 4-N-cyclohexyl-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 CELQMLFVNNIPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8S/c1-13-10-17(29-26-13)24-20-23-16-8-9-28(15-11-21-27(2)12-15)18(16)19(25-20)22-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-cyclohexyl-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 408.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-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 135129090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).