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

C28H26ClF2N7O2 — CID 122606436

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CCNc3ncccn3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C28H26ClF2N7O2/c1-3-22(39)37-12-14-38(15-13-37)27-17-16-18(29)23(24-19(30)6-4-7-20(24)40-2)25(31)26(17)35-21(36-27)8-11-34-28-32-9-5-10-33-28/h3-7,9-10,16H,1,8,11-15H2,2H3,(H,32,33,34)
InChIKeyTTXGSEJXZWTTSB-UHFFFAOYSA-N
MW566.01 g/mol
LogP4.52
Rot. Bonds8

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

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122606436) has the molecular formula C28H26ClF2N7O2 and a molecular weight of 566.01 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[2-(pyrimidin-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-methoxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122606436
Molecular FormulaC28H26ClF2N7O2
Molecular Weight566.01 g/mol
Exact Mass565.18
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CCNc3ncccn3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C28H26ClF2N7O2/c1-3-22(39)37-12-14-38(15-13-37)27-17-16-18(29)23(24-19(30)6-4-7-20(24)40-2)25(31)26(17)35-21(36-27)8-11-34-28-32-9-5-10-33-28/h3-7,9-10,16H,1,8,11-15H2,2H3,(H,32,33,34)
InChIKeyTTXGSEJXZWTTSB-UHFFFAOYSA-N
XLogP4.52
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.01
LogP ≤ 54.52
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-methoxyphenyl)-2-[2-(pyrimidin-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-methoxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122606436) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[2-(pyrimidin-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-methoxyphenyl)-2-[2-(pyrimidin-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-methoxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CCNc3ncccn3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is TTXGSEJXZWTTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N7O2/c1-3-22(39)37-12-14-38(15-13-37)27-17-16-18(29)23(24-19(30)6-4-7-20(24)40-2)25(31)26(17)35-21(36-27)8-11-34-28-32-9-5-10-33-28/h3-7,9-10,16H,1,8,11-15H2,2H3,(H,32,33,34).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 566.01 g/mol, XLogP of 4.52, 8 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-methoxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122606436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).