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

C16H15N7S — CID 118335005

IUPAC5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2nccs2)c2c(ccn2Cc2ccccn2)n1
InChIInChI=1S/C16H15N7S/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)
InChIKeyAKHGZLMQNUBVHC-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.53
Rot. Bonds5

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

5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 118335005) has the molecular formula C16H15N7S and a molecular weight of 337.41 g/mol. Its IUPAC name is 5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID118335005
Molecular FormulaC16H15N7S
Molecular Weight337.41 g/mol
Exact Mass337.11
IUPAC Name5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2nccs2)c2c(ccn2Cc2ccccn2)n1
InChIInChI=1S/C16H15N7S/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)
InChIKeyAKHGZLMQNUBVHC-UHFFFAOYSA-N
XLogP2.53
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 118335005) is 5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is Nc1nc(NCc2nccs2)c2c(ccn2Cc2ccccn2)n1.
What is the InChIKey of 5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is AKHGZLMQNUBVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7S/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 5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 337.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-2-ylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118335005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).