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

C24H19ClF2N6O3 — CID 137082270

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Oc3cn[nH]c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C24H19ClF2N6O3/c1-2-18(35)32-6-8-33(9-7-32)23-14-10-15(25)19(20-16(26)4-3-5-17(20)34)21(27)22(14)30-24(31-23)36-13-11-28-29-12-13/h2-5,10-12,34H,1,6-9H2,(H,28,29)
InChIKeyCFDHUGIKZRINBG-UHFFFAOYSA-N
MW512.90 g/mol
LogP4.28
Rot. Bonds5

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

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137082270) has the molecular formula C24H19ClF2N6O3 and a molecular weight of 512.90 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-yloxy)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-(1H-pyrazol-4-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137082270
Molecular FormulaC24H19ClF2N6O3
Molecular Weight512.90 g/mol
Exact Mass512.12
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Oc3cn[nH]c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C24H19ClF2N6O3/c1-2-18(35)32-6-8-33(9-7-32)23-14-10-15(25)19(20-16(26)4-3-5-17(20)34)21(27)22(14)30-24(31-23)36-13-11-28-29-12-13/h2-5,10-12,34H,1,6-9H2,(H,28,29)
InChIKeyCFDHUGIKZRINBG-UHFFFAOYSA-N
XLogP4.28
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.90
LogP ≤ 54.28
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-(1H-pyrazol-4-yloxy)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-(1H-pyrazol-4-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137082270) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-yloxy)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-(1H-pyrazol-4-yloxy)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-(1H-pyrazol-4-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(Oc3cn[nH]c3)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-(1H-pyrazol-4-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CFDHUGIKZRINBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N6O3/c1-2-18(35)32-6-8-33(9-7-32)23-14-10-15(25)19(20-16(26)4-3-5-17(20)34)21(27)22(14)30-24(31-23)36-13-11-28-29-12-13/h2-5,10-12,34H,1,6-9H2,(H,28,29).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 512.90 g/mol, XLogP of 4.28, 5 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-(1H-pyrazol-4-yloxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137082270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).