1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C25H26ClF2N5O3 — CID 136950982

IUPAC1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C25H26ClF2N5O3/c1-4-19(35)32-8-10-33(11-9-32)24-15-14-16(26)20(21-17(27)6-5-7-18(21)34)22(28)23(15)29-25(30-24)36-13-12-31(2)3/h4-7,14,34H,1,8-13H2,2-3H3
InChIKeyHTYWTFMIOROXAZ-UHFFFAOYSA-N
MW517.96 g/mol
LogP3.71
Rot. Bonds7

About 1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 136950982) has the molecular formula C25H26ClF2N5O3 and a molecular weight of 517.96 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID136950982
Molecular FormulaC25H26ClF2N5O3
Molecular Weight517.96 g/mol
Exact Mass517.17
IUPAC Name1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C25H26ClF2N5O3/c1-4-19(35)32-8-10-33(11-9-32)24-15-14-16(26)20(21-17(27)6-5-7-18(21)34)22(28)23(15)29-25(30-24)36-13-12-31(2)3/h4-7,14,34H,1,8-13H2,2-3H3
InChIKeyHTYWTFMIOROXAZ-UHFFFAOYSA-N
XLogP3.71
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.96
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 136950982) is 1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HTYWTFMIOROXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O3/c1-4-19(35)32-8-10-33(11-9-32)24-15-14-16(26)20(21-17(27)6-5-7-18(21)34)22(28)23(15)29-25(30-24)36-13-12-31(2)3/h4-7,14,34H,1,8-13H2,2-3H3.
What are the key properties of 1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 517.96 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 136950982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).