7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine

C21H18Cl3N5O2 — CID 139385381

IUPAC7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(NCc3cnn(C)c3)n2)c1Cl
InChIInChI=1S/C21H18Cl3N5O2/c1-29-10-11(8-27-29)7-26-21-13-5-17(22)25-9-12(13)4-14(28-21)18-19(23)15(30-2)6-16(31-3)20(18)24/h4-6,8-10H,7H2,1-3H3,(H,26,28)
InChIKeyHIQRBLXBRIOSRY-UHFFFAOYSA-N
MW478.77 g/mol
LogP5.62
Rot. Bonds6

About 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine

7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine (PubChem CID 139385381) has the molecular formula C21H18Cl3N5O2 and a molecular weight of 478.77 g/mol. Its IUPAC name is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine.

Molecular Properties

Compound Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine
PubChem CID139385381
Molecular FormulaC21H18Cl3N5O2
Molecular Weight478.77 g/mol
Exact Mass477.05
IUPAC Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(NCc3cnn(C)c3)n2)c1Cl
InChIInChI=1S/C21H18Cl3N5O2/c1-29-10-11(8-27-29)7-26-21-13-5-17(22)25-9-12(13)4-14(28-21)18-19(23)15(30-2)6-16(31-3)20(18)24/h4-6,8-10H,7H2,1-3H3,(H,26,28)
InChIKeyHIQRBLXBRIOSRY-UHFFFAOYSA-N
XLogP5.62
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine?
The IUPAC name of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine (CID 139385381) is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine.
What is the SMILES notation for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine?
The canonical SMILES for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(NCc3cnn(C)c3)n2)c1Cl.
What is the InChIKey of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine?
The InChIKey is HIQRBLXBRIOSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N5O2/c1-29-10-11(8-27-29)7-26-21-13-5-17(22)25-9-12(13)4-14(28-21)18-19(23)15(30-2)6-16(31-3)20(18)24/h4-6,8-10H,7H2,1-3H3,(H,26,28).
What are the key properties of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine?
7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine has a molecular weight of 478.77 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,6-naphthyridin-1-amine is sourced from PubChem (CID 139385381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).