1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine

C29H25N7 — CID 22346572

IUPAC1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine
SMILESNC(CNc1nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c2nncn12)Cc1ccccc1
InChIInChI=1S/C29H25N7/c30-25(16-20-6-2-1-3-7-20)18-32-29-34-27(22-12-14-31-15-13-22)26(28-35-33-19-36(28)29)24-11-10-21-8-4-5-9-23(21)17-24/h1-15,17,19,25H,16,18,30H2,(H,32,34)
InChIKeyFHQZNEBPDBARMJ-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.99
Rot. Bonds7

About 1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine

1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine (PubChem CID 22346572) has the molecular formula C29H25N7 and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine
PubChem CID22346572
Molecular FormulaC29H25N7
Molecular Weight471.57 g/mol
Exact Mass471.22
IUPAC Name1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine
SMILESNC(CNc1nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c2nncn12)Cc1ccccc1
InChIInChI=1S/C29H25N7/c30-25(16-20-6-2-1-3-7-20)18-32-29-34-27(22-12-14-31-15-13-22)26(28-35-33-19-36(28)29)24-11-10-21-8-4-5-9-23(21)17-24/h1-15,17,19,25H,16,18,30H2,(H,32,34)
InChIKeyFHQZNEBPDBARMJ-UHFFFAOYSA-N
XLogP4.99
TPSA94.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine (CID 22346572) is 1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine is NC(CNc1nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c2nncn12)Cc1ccccc1.
What is the InChIKey of 1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine?
The InChIKey is FHQZNEBPDBARMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7/c30-25(16-20-6-2-1-3-7-20)18-32-29-34-27(22-12-14-31-15-13-22)26(28-35-33-19-36(28)29)24-11-10-21-8-4-5-9-23(21)17-24/h1-15,17,19,25H,16,18,30H2,(H,32,34).
What are the key properties of 1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine?
1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine has a molecular weight of 471.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 22346572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).