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

C27H23ClF2N6O3 — CID 137082266

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H23ClF2N6O3/c1-2-21(38)35-10-12-36(13-11-35)26-16-15-17(28)22(23-18(29)5-3-6-19(23)37)24(30)25(16)33-27(34-26)39-14-7-20-31-8-4-9-32-20/h2-6,8-9,15,37H,1,7,10-14H2
InChIKeyJMVKQFJZOHQVFC-UHFFFAOYSA-N
MW552.97 g/mol
LogP4.18
Rot. Bonds7

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

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137082266) has the molecular formula C27H23ClF2N6O3 and a molecular weight of 552.97 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)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-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137082266
Molecular FormulaC27H23ClF2N6O3
Molecular Weight552.97 g/mol
Exact Mass552.15
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H23ClF2N6O3/c1-2-21(38)35-10-12-36(13-11-35)26-16-15-17(28)22(23-18(29)5-3-6-19(23)37)24(30)25(16)33-27(34-26)39-14-7-20-31-8-4-9-32-20/h2-6,8-9,15,37H,1,7,10-14H2
InChIKeyJMVKQFJZOHQVFC-UHFFFAOYSA-N
XLogP4.18
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.97
LogP ≤ 54.18
H-Bond Donors ≤ 51
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 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)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-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137082266) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)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-(2-pyrimidin-2-ylethoxy)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-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCc3ncccn3)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-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JMVKQFJZOHQVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O3/c1-2-21(38)35-10-12-36(13-11-35)26-16-15-17(28)22(23-18(29)5-3-6-19(23)37)24(30)25(16)33-27(34-26)39-14-7-20-31-8-4-9-32-20/h2-6,8-9,15,37H,1,7,10-14H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 552.97 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137082266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).