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

C27H24Cl2N4O3 — CID 177374701

IUPACN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1cc2c(CC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C27H24Cl2N4O3/c1-5-17-16-12-23(32-18-9-7-8-10-19(18)33-24(34)6-2)30-14-15(16)11-20(31-17)25-26(28)21(35-3)13-22(36-4)27(25)29/h6-14H,2,5H2,1,3-4H3,(H,30,32)(H,33,34)
InChIKeyGTIAXDZIHRRGIF-UHFFFAOYSA-N
MW523.42 g/mol
LogP7.05
Rot. Bonds8

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

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide (PubChem CID 177374701) has the molecular formula C27H24Cl2N4O3 and a molecular weight of 523.42 g/mol. Its IUPAC name is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
PubChem CID177374701
Molecular FormulaC27H24Cl2N4O3
Molecular Weight523.42 g/mol
Exact Mass522.12
IUPAC NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1cc2c(CC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C27H24Cl2N4O3/c1-5-17-16-12-23(32-18-9-7-8-10-19(18)33-24(34)6-2)30-14-15(16)11-20(31-17)25-26(28)21(35-3)13-22(36-4)27(25)29/h6-14H,2,5H2,1,3-4H3,(H,30,32)(H,33,34)
InChIKeyGTIAXDZIHRRGIF-UHFFFAOYSA-N
XLogP7.05
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.42
LogP ≤ 57.05
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-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide (CID 177374701) is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-ethyl-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-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1cc2c(CC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
The InChIKey is GTIAXDZIHRRGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O3/c1-5-17-16-12-23(32-18-9-7-8-10-19(18)33-24(34)6-2)30-14-15(16)11-20(31-17)25-26(28)21(35-3)13-22(36-4)27(25)29/h6-14H,2,5H2,1,3-4H3,(H,30,32)(H,33,34).
What are the key properties of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide has a molecular weight of 523.42 g/mol, XLogP of 7.05, 8 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-ethyl-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 177374701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).