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

C27H22ClF2N5O3 — CID 137082247

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCc3ccccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H22ClF2N5O3/c1-2-21(37)34-10-12-35(13-11-34)26-17-14-18(28)22(23-19(29)7-5-8-20(23)36)24(30)25(17)32-27(33-26)38-15-16-6-3-4-9-31-16/h2-9,14,36H,1,10-13,15H2
InChIKeyCNGVXROOOKLBKY-UHFFFAOYSA-N
MW537.95 g/mol
LogP4.74
Rot. Bonds6

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

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137082247) has the molecular formula C27H22ClF2N5O3 and a molecular weight of 537.95 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137082247
Molecular FormulaC27H22ClF2N5O3
Molecular Weight537.95 g/mol
Exact Mass537.14
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCc3ccccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H22ClF2N5O3/c1-2-21(37)34-10-12-35(13-11-34)26-17-14-18(28)22(23-19(29)7-5-8-20(23)36)24(30)25(17)32-27(33-26)38-15-16-6-3-4-9-31-16/h2-9,14,36H,1,10-13,15H2
InChIKeyCNGVXROOOKLBKY-UHFFFAOYSA-N
XLogP4.74
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.95
LogP ≤ 54.74
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-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137082247) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCc3ccccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CNGVXROOOKLBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N5O3/c1-2-21(37)34-10-12-35(13-11-34)26-17-14-18(28)22(23-19(29)7-5-8-20(23)36)24(30)25(17)32-27(33-26)38-15-16-6-3-4-9-31-16/h2-9,14,36H,1,10-13,15H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 537.95 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137082247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).