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

C31H29N7O2 — CID 71558888

IUPACN-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine
SMILESCOc1cc(OC)cc(N(Cc2cncn2Cc2ccccc2)c2ccc3ncc(-c4cnn(C)c4)cc3n2)c1
InChIInChI=1S/C31H29N7O2/c1-36-19-24(16-34-36)23-11-30-29(33-15-23)9-10-31(35-30)38(25-12-27(39-2)14-28(13-25)40-3)20-26-17-32-21-37(26)18-22-7-5-4-6-8-22/h4-17,19,21H,18,20H2,1-3H3
InChIKeyLBHGMHQDOQYTKT-UHFFFAOYSA-N
MW531.62 g/mol
LogP5.63
Rot. Bonds9

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

N-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine (PubChem CID 71558888) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine.

Molecular Properties

Compound NameN-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine
PubChem CID71558888
Molecular FormulaC31H29N7O2
Molecular Weight531.62 g/mol
Exact Mass531.24
IUPAC NameN-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine
SMILESCOc1cc(OC)cc(N(Cc2cncn2Cc2ccccc2)c2ccc3ncc(-c4cnn(C)c4)cc3n2)c1
InChIInChI=1S/C31H29N7O2/c1-36-19-24(16-34-36)23-11-30-29(33-15-23)9-10-31(35-30)38(25-12-27(39-2)14-28(13-25)40-3)20-26-17-32-21-37(26)18-22-7-5-4-6-8-22/h4-17,19,21H,18,20H2,1-3H3
InChIKeyLBHGMHQDOQYTKT-UHFFFAOYSA-N
XLogP5.63
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine?
The IUPAC name of N-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine (CID 71558888) is N-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine.
What is the SMILES notation for N-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine?
The canonical SMILES for N-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine is COc1cc(OC)cc(N(Cc2cncn2Cc2ccccc2)c2ccc3ncc(-c4cnn(C)c4)cc3n2)c1.
What is the InChIKey of N-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine?
The InChIKey is LBHGMHQDOQYTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O2/c1-36-19-24(16-34-36)23-11-30-29(33-15-23)9-10-31(35-30)38(25-12-27(39-2)14-28(13-25)40-3)20-26-17-32-21-37(26)18-22-7-5-4-6-8-22/h4-17,19,21H,18,20H2,1-3H3.
What are the key properties of N-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine?
N-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine has a molecular weight of 531.62 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzylimidazol-4-yl)methyl]-N-(3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine is sourced from PubChem (CID 71558888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).