4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

C16H15N7O — CID 118334990

IUPAC4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ncco2)c2c(ccn2Cc2ccccn2)n1
InChIInChI=1S/C16H15N7O/c17-16-21-12-4-7-23(10-11-3-1-2-5-18-11)14(12)15(22-16)20-9-13-19-6-8-24-13/h1-8H,9-10H2,(H3,17,20,21,22)
InChIKeyBXCRDOPJBCPUOD-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.06
Rot. Bonds5

About 4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 118334990) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID118334990
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ncco2)c2c(ccn2Cc2ccccn2)n1
InChIInChI=1S/C16H15N7O/c17-16-21-12-4-7-23(10-11-3-1-2-5-18-11)14(12)15(22-16)20-9-13-19-6-8-24-13/h1-8H,9-10H2,(H3,17,20,21,22)
InChIKeyBXCRDOPJBCPUOD-UHFFFAOYSA-N
XLogP2.06
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 118334990) is 4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is Nc1nc(NCc2ncco2)c2c(ccn2Cc2ccccn2)n1.
What is the InChIKey of 4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is BXCRDOPJBCPUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O/c17-16-21-12-4-7-23(10-11-3-1-2-5-18-11)14(12)15(22-16)20-9-13-19-6-8-24-13/h1-8H,9-10H2,(H3,17,20,21,22).
What are the key properties of 4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 321.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-oxazol-2-ylmethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118334990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).