[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid

C22H20ClF2N4O5P — CID 122602170

IUPAC[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCP(=O)(O)O)c(Cl)cc23)CC1
InChIInChI=1S/C22H20ClF2N4O5P/c1-2-17(30)28-6-8-29(9-7-28)22-13-10-14(23)18(20(25)21(13)26-11-27-22)19-15(24)4-3-5-16(19)34-12-35(31,32)33/h2-5,10-11H,1,6-9,12H2,(H2,31,32,33)
InChIKeyKTWHMCYUMIZXFP-UHFFFAOYSA-N
MW524.85 g/mol
LogP3.58
Rot. Bonds6

About [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid

[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid (PubChem CID 122602170) has the molecular formula C22H20ClF2N4O5P and a molecular weight of 524.85 g/mol. Its IUPAC name is [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid
PubChem CID122602170
Molecular FormulaC22H20ClF2N4O5P
Molecular Weight524.85 g/mol
Exact Mass524.08
IUPAC Name[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCP(=O)(O)O)c(Cl)cc23)CC1
InChIInChI=1S/C22H20ClF2N4O5P/c1-2-17(30)28-6-8-29(9-7-28)22-13-10-14(23)18(20(25)21(13)26-11-27-22)19-15(24)4-3-5-16(19)34-12-35(31,32)33/h2-5,10-11H,1,6-9,12H2,(H2,31,32,33)
InChIKeyKTWHMCYUMIZXFP-UHFFFAOYSA-N
XLogP3.58
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.85
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Ars-1620
CID 137003167
1-[(7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]prop-2-en-1-one
CID 168297887
US11236068, Example 40
CID 146625170
1-{4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
CID 137181409
1-[4-[6-Chloro-7-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950948
1-[4-[6-Chloro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950972
KRAS inhibitor-8
CID 137082313
1-[2-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
CID 137082385
1-[(2R,5S)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 137242649
1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
CID 163196197
US11236068, Example 6
CID 146625019
1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 135567330

Frequently Asked Questions

What is the IUPAC name of [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid?
The IUPAC name of [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid (CID 122602170) is [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid.
What is the SMILES notation for [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid?
The canonical SMILES for [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCP(=O)(O)O)c(Cl)cc23)CC1.
What is the InChIKey of [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid?
The InChIKey is KTWHMCYUMIZXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N4O5P/c1-2-17(30)28-6-8-29(9-7-28)22-13-10-14(23)18(20(25)21(13)26-11-27-22)19-15(24)4-3-5-16(19)34-12-35(31,32)33/h2-5,10-11H,1,6-9,12H2,(H2,31,32,33).
What are the key properties of [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid?
[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid has a molecular weight of 524.85 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid is sourced from PubChem (CID 122602170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).