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

C18H20N8S — CID 135129265

IUPAC4-N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C18H20N8S/c1-11-8-15(27-24-11)22-18-21-14-6-7-26(13-9-19-25(2)10-13)16(14)17(23-18)20-12-4-3-5-12/h6-10,12H,3-5H2,1-2H3,(H2,20,21,22,23)
InChIKeyOPLDTKLPJYQQJT-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.63
Rot. Bonds5

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

4-N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 135129265) has the molecular formula C18H20N8S and a molecular weight of 380.48 g/mol. Its IUPAC name is 4-N-cyclobutyl-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-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID135129265
Molecular FormulaC18H20N8S
Molecular Weight380.48 g/mol
Exact Mass380.15
IUPAC Name4-N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C18H20N8S/c1-11-8-15(27-24-11)22-18-21-14-6-7-26(13-9-19-25(2)10-13)16(14)17(23-18)20-12-4-3-5-12/h6-10,12H,3-5H2,1-2H3,(H2,20,21,22,23)
InChIKeyOPLDTKLPJYQQJT-UHFFFAOYSA-N
XLogP3.63
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclobutyl-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-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 135129265) is 4-N-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(NC3CCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 4-N-cyclobutyl-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 OPLDTKLPJYQQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8S/c1-11-8-15(27-24-11)22-18-21-14-6-7-26(13-9-19-25(2)10-13)16(14)17(23-18)20-12-4-3-5-12/h6-10,12H,3-5H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-cyclobutyl-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 380.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclobutyl-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 135129265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).