3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one

C27H21ClN4O — CID 137438854

IUPAC3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one
SMILESCc1cc(-c2cc3c(=O)c(NCc4ccccc4)c[nH]c3nc2-c2ccccc2)cc(Cl)n1
InChIInChI=1S/C27H21ClN4O/c1-17-12-20(13-24(28)31-17)21-14-22-26(33)23(29-15-18-8-4-2-5-9-18)16-30-27(22)32-25(21)19-10-6-3-7-11-19/h2-14,16,29H,15H2,1H3,(H,30,32,33)
InChIKeyPDWDIOFEKPOPDW-UHFFFAOYSA-N
MW452.95 g/mol
LogP6.23
Rot. Bonds5

About 3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one

3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one (PubChem CID 137438854) has the molecular formula C27H21ClN4O and a molecular weight of 452.95 g/mol. Its IUPAC name is 3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one
PubChem CID137438854
Molecular FormulaC27H21ClN4O
Molecular Weight452.95 g/mol
Exact Mass452.14
IUPAC Name3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one
SMILESCc1cc(-c2cc3c(=O)c(NCc4ccccc4)c[nH]c3nc2-c2ccccc2)cc(Cl)n1
InChIInChI=1S/C27H21ClN4O/c1-17-12-20(13-24(28)31-17)21-14-22-26(33)23(29-15-18-8-4-2-5-9-18)16-30-27(22)32-25(21)19-10-6-3-7-11-19/h2-14,16,29H,15H2,1H3,(H,30,32,33)
InChIKeyPDWDIOFEKPOPDW-UHFFFAOYSA-N
XLogP6.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.95
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one?
The IUPAC name of 3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one (CID 137438854) is 3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one is Cc1cc(-c2cc3c(=O)c(NCc4ccccc4)c[nH]c3nc2-c2ccccc2)cc(Cl)n1.
What is the InChIKey of 3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one?
The InChIKey is PDWDIOFEKPOPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O/c1-17-12-20(13-24(28)31-17)21-14-22-26(33)23(29-15-18-8-4-2-5-9-18)16-30-27(22)32-25(21)19-10-6-3-7-11-19/h2-14,16,29H,15H2,1H3,(H,30,32,33).
What are the key properties of 3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one?
3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one has a molecular weight of 452.95 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-6-(2-chloro-6-methyl-4-pyridinyl)-7-phenyl-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 137438854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).