N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide

C29H27Cl2N5O4 — CID 135179743

IUPACN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C29H27Cl2N5O4/c1-4-26(37)35-21-13-19(36-7-9-40-10-8-36)5-6-20(21)34-25-12-18-15-32-22(11-17(18)16-33-25)27-28(30)23(38-2)14-24(39-3)29(27)31/h4-6,11-16H,1,7-10H2,2-3H3,(H,33,34)(H,35,37)
InChIKeyLPDHUONDWKJKLE-UHFFFAOYSA-N
MW580.47 g/mol
LogP6.33
Rot. Bonds8

About N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 135179743) has the molecular formula C29H27Cl2N5O4 and a molecular weight of 580.47 g/mol. Its IUPAC name is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
PubChem CID135179743
Molecular FormulaC29H27Cl2N5O4
Molecular Weight580.47 g/mol
Exact Mass579.14
IUPAC NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C29H27Cl2N5O4/c1-4-26(37)35-21-13-19(36-7-9-40-10-8-36)5-6-20(21)34-25-12-18-15-32-22(11-17(18)16-33-25)27-28(30)23(38-2)14-24(39-3)29(27)31/h4-6,11-16H,1,7-10H2,2-3H3,(H,33,34)(H,35,37)
InChIKeyLPDHUONDWKJKLE-UHFFFAOYSA-N
XLogP6.33
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.47
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-5-morpholin-4-ylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide (CID 135179743) is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1cc2cnc(-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]-5-morpholin-4-ylphenyl]prop-2-enamide?
The InChIKey is LPDHUONDWKJKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O4/c1-4-26(37)35-21-13-19(36-7-9-40-10-8-36)5-6-20(21)34-25-12-18-15-32-22(11-17(18)16-33-25)27-28(30)23(38-2)14-24(39-3)29(27)31/h4-6,11-16H,1,7-10H2,2-3H3,(H,33,34)(H,35,37).
What are the key properties of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 580.47 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-5-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 135179743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).