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

C25H20Cl2N4O3 — CID 142754791

IUPACN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C25H20Cl2N4O3/c1-4-22(32)31-17-8-6-5-7-16(17)30-21-10-15-12-28-18(9-14(15)13-29-21)23-24(26)19(33-2)11-20(34-3)25(23)27/h4-13H,1H2,2-3H3,(H,29,30)(H,31,32)
InChIKeyBDMABVNQSRTPAG-UHFFFAOYSA-N
MW495.37 g/mol
LogP6.49
Rot. Bonds7

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

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide (PubChem CID 142754791) has the molecular formula C25H20Cl2N4O3 and a molecular weight of 495.37 g/mol. Its IUPAC name is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
PubChem CID142754791
Molecular FormulaC25H20Cl2N4O3
Molecular Weight495.37 g/mol
Exact Mass494.09
IUPAC NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C25H20Cl2N4O3/c1-4-22(32)31-17-8-6-5-7-16(17)30-21-10-15-12-28-18(9-14(15)13-29-21)23-24(26)19(33-2)11-20(34-3)25(23)27/h4-13H,1H2,2-3H3,(H,29,30)(H,31,32)
InChIKeyBDMABVNQSRTPAG-UHFFFAOYSA-N
XLogP6.49
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 56.49
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)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide (CID 142754791) is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-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)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BDMABVNQSRTPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3/c1-4-22(32)31-17-8-6-5-7-16(17)30-21-10-15-12-28-18(9-14(15)13-29-21)23-24(26)19(33-2)11-20(34-3)25(23)27/h4-13H,1H2,2-3H3,(H,29,30)(H,31,32).
What are the key properties of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide has a molecular weight of 495.37 g/mol, XLogP of 6.49, 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)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 142754791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).