N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide

C26H22Cl2N4O3 — CID 142754781

IUPACN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1cc2c(C)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C26H22Cl2N4O3/c1-5-23(33)32-18-9-7-6-8-17(18)31-22-11-16-14(2)30-19(10-15(16)13-29-22)24-25(27)20(34-3)12-21(35-4)26(24)28/h5-13H,1H2,2-4H3,(H,29,31)(H,32,33)
InChIKeyBKZCLQWUBOUWAM-UHFFFAOYSA-N
MW509.39 g/mol
LogP6.80
Rot. Bonds7

About N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide (PubChem CID 142754781) has the molecular formula C26H22Cl2N4O3 and a molecular weight of 509.39 g/mol. Its IUPAC name is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
PubChem CID142754781
Molecular FormulaC26H22Cl2N4O3
Molecular Weight509.39 g/mol
Exact Mass508.11
IUPAC NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1cc2c(C)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C26H22Cl2N4O3/c1-5-23(33)32-18-9-7-6-8-17(18)31-22-11-16-14(2)30-19(10-15(16)13-29-22)24-25(27)20(34-3)12-21(35-4)26(24)28/h5-13H,1H2,2-4H3,(H,29,31)(H,32,33)
InChIKeyBKZCLQWUBOUWAM-UHFFFAOYSA-N
XLogP6.80
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide (CID 142754781) is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1cc2c(C)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BKZCLQWUBOUWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O3/c1-5-23(33)32-18-9-7-6-8-17(18)31-22-11-16-14(2)30-19(10-15(16)13-29-22)24-25(27)20(34-3)12-21(35-4)26(24)28/h5-13H,1H2,2-4H3,(H,29,31)(H,32,33).
What are the key properties of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide has a molecular weight of 509.39 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 142754781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).