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

C28H25ClF2N6O2 — CID 137082239

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyridin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CCNc3ccccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C28H25ClF2N6O2/c1-2-23(39)36-12-14-37(15-13-36)28-17-16-18(29)24(25-19(30)6-5-7-20(25)38)26(31)27(17)34-22(35-28)9-11-33-21-8-3-4-10-32-21/h2-8,10,16,38H,1,9,11-15H2,(H,32,33)
InChIKeyBTHUVYJLISRFGT-UHFFFAOYSA-N
MW551.00 g/mol
LogP4.82
Rot. Bonds7

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

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyridin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137082239) has the molecular formula C28H25ClF2N6O2 and a molecular weight of 551.00 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyridin-2-ylamino)ethyl]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-(pyridin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137082239
Molecular FormulaC28H25ClF2N6O2
Molecular Weight551.00 g/mol
Exact Mass550.17
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyridin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CCNc3ccccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C28H25ClF2N6O2/c1-2-23(39)36-12-14-37(15-13-36)28-17-16-18(29)24(25-19(30)6-5-7-20(25)38)26(31)27(17)34-22(35-28)9-11-33-21-8-3-4-10-32-21/h2-8,10,16,38H,1,9,11-15H2,(H,32,33)
InChIKeyBTHUVYJLISRFGT-UHFFFAOYSA-N
XLogP4.82
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.00
LogP ≤ 54.82
H-Bond Donors ≤ 52
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-[2-(pyridin-2-ylamino)ethyl]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-(pyridin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137082239) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyridin-2-ylamino)ethyl]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-(pyridin-2-ylamino)ethyl]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-(pyridin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CCNc3ccccn3)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-(pyridin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BTHUVYJLISRFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N6O2/c1-2-23(39)36-12-14-37(15-13-36)28-17-16-18(29)24(25-19(30)6-5-7-20(25)38)26(31)27(17)34-22(35-28)9-11-33-21-8-3-4-10-32-21/h2-8,10,16,38H,1,9,11-15H2,(H,32,33).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyridin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyridin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 551.00 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 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-[2-(pyridin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137082239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).