6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine

C29H34N16O — CID 159140826

IUPAC6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine
SMILESCCCCCNc1nc[nH]c1-c1nc(-c2ccncn2)n[nH]1.CCCCCn1c(=O)n2c(-c3ccncn3)nnc2c2[nH]cnc21
InChIInChI=1S/C15H16N8O.C14H18N8/c1-2-3-4-7-22-13-11(18-9-19-13)14-21-20-12(23(14)15(22)24)10-5-6-16-8-17-10;1-2-3-4-6-16-13-11(18-9-19-13)14-20-12(21-22-14)10-5-7-15-8-17-10/h5-6,8-9H,2-4,7H2,1H3,(H,18,19);5,7-9,16H,2-4,6H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyKIBMYKJDQKOQPM-UHFFFAOYSA-N
MW622.70 g/mol
LogP3.67
Rot. Bonds12

About 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine

6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine (PubChem CID 159140826) has the molecular formula C29H34N16O and a molecular weight of 622.70 g/mol. Its IUPAC name is 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine.

Molecular Properties

Compound Name6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine
PubChem CID159140826
Molecular FormulaC29H34N16O
Molecular Weight622.70 g/mol
Exact Mass622.31
IUPAC Name6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine
SMILESCCCCCNc1nc[nH]c1-c1nc(-c2ccncn2)n[nH]1.CCCCCn1c(=O)n2c(-c3ccncn3)nnc2c2[nH]cnc21
InChIInChI=1S/C15H16N8O.C14H18N8/c1-2-3-4-7-22-13-11(18-9-19-13)14-21-20-12(23(14)15(22)24)10-5-6-16-8-17-10;1-2-3-4-6-16-13-11(18-9-19-13)14-20-12(21-22-14)10-5-7-15-8-17-10/h5-6,8-9H,2-4,7H2,1H3,(H,18,19);5,7-9,16H,2-4,6H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyKIBMYKJDQKOQPM-UHFFFAOYSA-N
XLogP3.67
TPSA214.71 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine?
The IUPAC name of 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine (CID 159140826) is 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine.
What is the SMILES notation for 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine?
The canonical SMILES for 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine is CCCCCNc1nc[nH]c1-c1nc(-c2ccncn2)n[nH]1.CCCCCn1c(=O)n2c(-c3ccncn3)nnc2c2[nH]cnc21.
What is the InChIKey of 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine?
The InChIKey is KIBMYKJDQKOQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8O.C14H18N8/c1-2-3-4-7-22-13-11(18-9-19-13)14-21-20-12(23(14)15(22)24)10-5-6-16-8-17-10;1-2-3-4-6-16-13-11(18-9-19-13)14-20-12(21-22-14)10-5-7-15-8-17-10/h5-6,8-9H,2-4,7H2,1H3,(H,18,19);5,7-9,16H,2-4,6H2,1H3,(H,18,19)(H,20,21,22).
What are the key properties of 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine?
6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine has a molecular weight of 622.70 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one;N-pentyl-5-(3-pyrimidin-4-yl-1H-1,2,4-triazol-5-yl)-1H-imidazol-4-amine is sourced from PubChem (CID 159140826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).