1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine

C33H33FN4O4 — CID 135345157

IUPAC1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3c(C)cccc3F)cc3cc(N)ncc23)c(OC)c1
InChIInChI=1S/C33H33FN4O4/c1-20-7-6-8-27(34)32(20)28-13-23-14-31(35)36-17-26(23)33(37-28)38(18-21-9-11-24(39-2)15-29(21)41-4)19-22-10-12-25(40-3)16-30(22)42-5/h6-17H,18-19H2,1-5H3,(H2,35,36)
InChIKeyWYJCCNHOLUNPEM-UHFFFAOYSA-N
MW568.65 g/mol
LogP6.57
Rot. Bonds10

About 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine

1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine (PubChem CID 135345157) has the molecular formula C33H33FN4O4 and a molecular weight of 568.65 g/mol. Its IUPAC name is 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine.

Molecular Properties

Compound Name1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine
PubChem CID135345157
Molecular FormulaC33H33FN4O4
Molecular Weight568.65 g/mol
Exact Mass568.25
IUPAC Name1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3c(C)cccc3F)cc3cc(N)ncc23)c(OC)c1
InChIInChI=1S/C33H33FN4O4/c1-20-7-6-8-27(34)32(20)28-13-23-14-31(35)36-17-26(23)33(37-28)38(18-21-9-11-24(39-2)15-29(21)41-4)19-22-10-12-25(40-3)16-30(22)42-5/h6-17H,18-19H2,1-5H3,(H2,35,36)
InChIKeyWYJCCNHOLUNPEM-UHFFFAOYSA-N
XLogP6.57
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine?
The IUPAC name of 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine (CID 135345157) is 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine.
What is the SMILES notation for 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine?
The canonical SMILES for 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3c(C)cccc3F)cc3cc(N)ncc23)c(OC)c1.
What is the InChIKey of 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine?
The InChIKey is WYJCCNHOLUNPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4/c1-20-7-6-8-27(34)32(20)28-13-23-14-31(35)36-17-26(23)33(37-28)38(18-21-9-11-24(39-2)15-29(21)41-4)19-22-10-12-25(40-3)16-30(22)42-5/h6-17H,18-19H2,1-5H3,(H2,35,36).
What are the key properties of 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine?
1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine has a molecular weight of 568.65 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-3-(2-fluoro-6-methylphenyl)-2,7-naphthyridine-1,6-diamine is sourced from PubChem (CID 135345157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).