1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol

C24H24ClFN4O — CID 123719346

IUPAC1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCN(c2ncnc3cc(-c4cc(C5CC5)ccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C24H24ClFN4O/c1-2-23(31)29-7-9-30(10-8-29)24-19-12-20(25)17(13-22(19)27-14-28-24)18-11-16(15-3-4-15)5-6-21(18)26/h2,5-6,11-15,23,31H,1,3-4,7-10H2
InChIKeyTUMIXFVFHWVMOA-UHFFFAOYSA-N
MW438.93 g/mol
LogP4.59
Rot. Bonds5

About 1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol

1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol (PubChem CID 123719346) has the molecular formula C24H24ClFN4O and a molecular weight of 438.93 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol
PubChem CID123719346
Molecular FormulaC24H24ClFN4O
Molecular Weight438.93 g/mol
Exact Mass438.16
IUPAC Name1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCN(c2ncnc3cc(-c4cc(C5CC5)ccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C24H24ClFN4O/c1-2-23(31)29-7-9-30(10-8-29)24-19-12-20(25)17(13-22(19)27-14-28-24)18-11-16(15-3-4-15)5-6-21(18)26/h2,5-6,11-15,23,31H,1,3-4,7-10H2
InChIKeyTUMIXFVFHWVMOA-UHFFFAOYSA-N
XLogP4.59
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-chloro-7-(2-fluoro-5-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328447
1-[4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950958
1-[4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010164
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline
CID 118010329
1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 123349515
2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile
CID 118019131
7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one
CID 156542816
1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019100
2-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]ethanol
CID 157402306
1-(7-chloroquinazolin-4-yl)piperidin-4-ol
CID 17488821
1-[4-(6-chloro-7-piperidin-1-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 118018882

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol (CID 123719346) is 1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol is C=CC(O)N1CCN(c2ncnc3cc(-c4cc(C5CC5)ccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol?
The InChIKey is TUMIXFVFHWVMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O/c1-2-23(31)29-7-9-30(10-8-29)24-19-12-20(25)17(13-22(19)27-14-28-24)18-11-16(15-3-4-15)5-6-21(18)26/h2,5-6,11-15,23,31H,1,3-4,7-10H2.
What are the key properties of 1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol?
1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol has a molecular weight of 438.93 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 123719346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).