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

C23H20Cl2N6O3 — CID 135180240

IUPACN-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cn(C)nc1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C23H20Cl2N6O3/c1-5-19(32)28-15-11-31(2)30-23(15)29-18-7-13-9-26-14(6-12(13)10-27-18)20-21(24)16(33-3)8-17(34-4)22(20)25/h5-11H,1H2,2-4H3,(H,28,32)(H,27,29,30)
InChIKeyWFTNLDMOJUFUOV-UHFFFAOYSA-N
MW499.36 g/mol
LogP5.22
Rot. Bonds7

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

N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 135180240) has the molecular formula C23H20Cl2N6O3 and a molecular weight of 499.36 g/mol. Its IUPAC name is N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide
PubChem CID135180240
Molecular FormulaC23H20Cl2N6O3
Molecular Weight499.36 g/mol
Exact Mass498.10
IUPAC NameN-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cn(C)nc1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C23H20Cl2N6O3/c1-5-19(32)28-15-11-31(2)30-23(15)29-18-7-13-9-26-14(6-12(13)10-27-18)20-21(24)16(33-3)8-17(34-4)22(20)25/h5-11H,1H2,2-4H3,(H,28,32)(H,27,29,30)
InChIKeyWFTNLDMOJUFUOV-UHFFFAOYSA-N
XLogP5.22
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 55.22
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-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide (CID 135180240) is N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cn(C)nc1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?
The InChIKey is WFTNLDMOJUFUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O3/c1-5-19(32)28-15-11-31(2)30-23(15)29-18-7-13-9-26-14(6-12(13)10-27-18)20-21(24)16(33-3)8-17(34-4)22(20)25/h5-11H,1H2,2-4H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?
N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 499.36 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 135180240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).