[4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine

C28H21N7 — CID 58524544

IUPAC[4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc3ccnc(-c4nc(-c5cccnc5)n[nH]4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C28H21N7/c29-16-18-8-10-20(11-9-18)25-22(19-5-2-1-3-6-19)15-23-24(32-25)12-14-31-26(23)28-33-27(34-35-28)21-7-4-13-30-17-21/h1-15,17H,16,29H2,(H,33,34,35)
InChIKeyJCGHGFHLJNQXRL-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.27
Rot. Bonds5

About [4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine

[4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine (PubChem CID 58524544) has the molecular formula C28H21N7 and a molecular weight of 455.53 g/mol. Its IUPAC name is [4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine
PubChem CID58524544
Molecular FormulaC28H21N7
Molecular Weight455.53 g/mol
Exact Mass455.19
IUPAC Name[4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc3ccnc(-c4nc(-c5cccnc5)n[nH]4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C28H21N7/c29-16-18-8-10-20(11-9-18)25-22(19-5-2-1-3-6-19)15-23-24(32-25)12-14-31-26(23)28-33-27(34-35-28)21-7-4-13-30-17-21/h1-15,17H,16,29H2,(H,33,34,35)
InChIKeyJCGHGFHLJNQXRL-UHFFFAOYSA-N
XLogP5.27
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine?
The IUPAC name of [4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine (CID 58524544) is [4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine.
What is the SMILES notation for [4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine?
The canonical SMILES for [4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine is NCc1ccc(-c2nc3ccnc(-c4nc(-c5cccnc5)n[nH]4)c3cc2-c2ccccc2)cc1.
What is the InChIKey of [4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine?
The InChIKey is JCGHGFHLJNQXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7/c29-16-18-8-10-20(11-9-18)25-22(19-5-2-1-3-6-19)15-23-24(32-25)12-14-31-26(23)28-33-27(34-35-28)21-7-4-13-30-17-21/h1-15,17H,16,29H2,(H,33,34,35).
What are the key properties of [4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine?
[4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine has a molecular weight of 455.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine is sourced from PubChem (CID 58524544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).