6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine

C28H21N5 — CID 123370379

IUPAC6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine
SMILES[C-]#[N+]c1ccc(-c2cc3ccnc(NCc4ccc(-c5ccnc(C)c5)cc4)c3cn2)cc1
InChIInChI=1S/C28H21N5/c1-19-15-23(11-13-30-19)21-5-3-20(4-6-21)17-33-28-26-18-32-27(16-24(26)12-14-31-28)22-7-9-25(29-2)10-8-22/h3-16,18H,17H2,1H3,(H,31,33)
InChIKeyMJAWSMQSDWVKPR-UHFFFAOYSA-N
MW427.51 g/mol
LogP6.83
Rot. Bonds5

About 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine

6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine (PubChem CID 123370379) has the molecular formula C28H21N5 and a molecular weight of 427.51 g/mol. Its IUPAC name is 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine.

Molecular Properties

Compound Name6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine
PubChem CID123370379
Molecular FormulaC28H21N5
Molecular Weight427.51 g/mol
Exact Mass427.18
IUPAC Name6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine
SMILES[C-]#[N+]c1ccc(-c2cc3ccnc(NCc4ccc(-c5ccnc(C)c5)cc4)c3cn2)cc1
InChIInChI=1S/C28H21N5/c1-19-15-23(11-13-30-19)21-5-3-20(4-6-21)17-33-28-26-18-32-27(16-24(26)12-14-31-28)22-7-9-25(29-2)10-8-22/h3-16,18H,17H2,1H3,(H,31,33)
InChIKeyMJAWSMQSDWVKPR-UHFFFAOYSA-N
XLogP6.83
TPSA55.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine?
The IUPAC name of 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine (CID 123370379) is 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine.
What is the SMILES notation for 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine?
The canonical SMILES for 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine is [C-]#[N+]c1ccc(-c2cc3ccnc(NCc4ccc(-c5ccnc(C)c5)cc4)c3cn2)cc1.
What is the InChIKey of 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine?
The InChIKey is MJAWSMQSDWVKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5/c1-19-15-23(11-13-30-19)21-5-3-20(4-6-21)17-33-28-26-18-32-27(16-24(26)12-14-31-28)22-7-9-25(29-2)10-8-22/h3-16,18H,17H2,1H3,(H,31,33).
What are the key properties of 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine?
6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine has a molecular weight of 427.51 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine is sourced from PubChem (CID 123370379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).