6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine

C17H22N8 — CID 50984694

IUPAC6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCCCc2nnc3ccccn23)cc(N2CCCC2)n1
InChIInChI=1S/C17H22N8/c18-17-20-13(12-16(21-17)24-9-3-4-10-24)19-8-5-7-15-23-22-14-6-1-2-11-25(14)15/h1-2,6,11-12H,3-5,7-10H2,(H3,18,19,20,21)
InChIKeyPKGRGMAYESQDER-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.75
Rot. Bonds6

About 6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine

6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 50984694) has the molecular formula C17H22N8 and a molecular weight of 338.42 g/mol. Its IUPAC name is 6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine
PubChem CID50984694
Molecular FormulaC17H22N8
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCCCc2nnc3ccccn23)cc(N2CCCC2)n1
InChIInChI=1S/C17H22N8/c18-17-20-13(12-16(21-17)24-9-3-4-10-24)19-8-5-7-15-23-22-14-6-1-2-11-25(14)15/h1-2,6,11-12H,3-5,7-10H2,(H3,18,19,20,21)
InChIKeyPKGRGMAYESQDER-UHFFFAOYSA-N
XLogP1.75
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine (CID 50984694) is 6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine is Nc1nc(NCCCc2nnc3ccccn23)cc(N2CCCC2)n1.
What is the InChIKey of 6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is PKGRGMAYESQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8/c18-17-20-13(12-16(21-17)24-9-3-4-10-24)19-8-5-7-15-23-22-14-6-1-2-11-25(14)15/h1-2,6,11-12H,3-5,7-10H2,(H3,18,19,20,21).
What are the key properties of 6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine?
6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 338.42 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrolidin-1-yl-4-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 50984694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).