N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide

C29H24Cl2N6O3 — CID 177374705

IUPACN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1cc2c(-c3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C29H24Cl2N6O3/c1-5-25(38)35-20-9-7-6-8-19(20)34-24-11-18-16(13-32-24)10-21(36-29(18)17-14-33-37(2)15-17)26-27(30)22(39-3)12-23(40-4)28(26)31/h5-15H,1H2,2-4H3,(H,32,34)(H,35,38)
InChIKeyAHYHQMHWJOORRK-UHFFFAOYSA-N
MW575.46 g/mol
LogP6.89
Rot. Bonds8

About N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide (PubChem CID 177374705) has the molecular formula C29H24Cl2N6O3 and a molecular weight of 575.46 g/mol. Its IUPAC name is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
PubChem CID177374705
Molecular FormulaC29H24Cl2N6O3
Molecular Weight575.46 g/mol
Exact Mass574.13
IUPAC NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1cc2c(-c3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C29H24Cl2N6O3/c1-5-25(38)35-20-9-7-6-8-19(20)34-24-11-18-16(13-32-24)10-21(36-29(18)17-14-33-37(2)15-17)26-27(30)22(39-3)12-23(40-4)28(26)31/h5-15H,1H2,2-4H3,(H,32,34)(H,35,38)
InChIKeyAHYHQMHWJOORRK-UHFFFAOYSA-N
XLogP6.89
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide (CID 177374705) is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1cc2c(-c3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
The InChIKey is AHYHQMHWJOORRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N6O3/c1-5-25(38)35-20-9-7-6-8-19(20)34-24-11-18-16(13-32-24)10-21(36-29(18)17-14-33-37(2)15-17)26-27(30)22(39-3)12-23(40-4)28(26)31/h5-15H,1H2,2-4H3,(H,32,34)(H,35,38).
What are the key properties of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide has a molecular weight of 575.46 g/mol, XLogP of 6.89, 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)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 177374705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).