N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide

C25H19Cl2FN4O3 — CID 72944764

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(F)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C25H19Cl2FN4O3/c1-4-20(33)30-17-7-5-6-15(28)24(17)32-25-29-12-14-10-13(8-9-16(14)31-25)21-22(26)18(34-2)11-19(35-3)23(21)27/h4-12H,1H2,2-3H3,(H,30,33)(H,29,31,32)
InChIKeyGFVDVDKVQWXEON-UHFFFAOYSA-N
MW513.36 g/mol
LogP6.63
Rot. Bonds7

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide (PubChem CID 72944764) has the molecular formula C25H19Cl2FN4O3 and a molecular weight of 513.36 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide
PubChem CID72944764
Molecular FormulaC25H19Cl2FN4O3
Molecular Weight513.36 g/mol
Exact Mass512.08
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(F)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C25H19Cl2FN4O3/c1-4-20(33)30-17-7-5-6-15(28)24(17)32-25-29-12-14-10-13(8-9-16(14)31-25)21-22(26)18(34-2)11-19(35-3)23(21)27/h4-12H,1H2,2-3H3,(H,30,33)(H,29,31,32)
InChIKeyGFVDVDKVQWXEON-UHFFFAOYSA-N
XLogP6.63
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.36
LogP ≤ 56.63
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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide (CID 72944764) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cccc(F)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide?
The InChIKey is GFVDVDKVQWXEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN4O3/c1-4-20(33)30-17-7-5-6-15(28)24(17)32-25-29-12-14-10-13(8-9-16(14)31-25)21-22(26)18(34-2)11-19(35-3)23(21)27/h4-12H,1H2,2-3H3,(H,30,33)(H,29,31,32).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide has a molecular weight of 513.36 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 72944764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).