2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile

C23H20ClN5O — CID 118019131

IUPAC2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4CC#N)c(Cl)cc23)CC1
InChIInChI=1S/C23H20ClN5O/c1-2-22(30)28-9-11-29(12-10-28)23-19-13-20(24)18(14-21(19)26-15-27-23)17-6-4-3-5-16(17)7-8-25/h2-6,13-15H,1,7,9-12H2
InChIKeyCCLFMWKMBLVHQE-UHFFFAOYSA-N
MW417.90 g/mol
LogP3.85
Rot. Bonds4

About 2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile

2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile (PubChem CID 118019131) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile
PubChem CID118019131
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4CC#N)c(Cl)cc23)CC1
InChIInChI=1S/C23H20ClN5O/c1-2-22(30)28-9-11-29(12-10-28)23-19-13-20(24)18(14-21(19)26-15-27-23)17-6-4-3-5-16(17)7-8-25/h2-6,13-15H,1,7,9-12H2
InChIKeyCCLFMWKMBLVHQE-UHFFFAOYSA-N
XLogP3.85
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-[4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950958
1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019100
1-[4-[6-chloro-7-(2-fluoro-5-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328447
N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide
CID 146625084
1-[4-(6-chloro-7-piperidin-1-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 118018882
1-[4-[6-chloro-7-(2-chlorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 123258293
1-[4-[6,8-dichloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010193
1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 123349515
1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone
CID 163690715
1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 145049000

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile?
The IUPAC name of 2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile (CID 118019131) is 2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile is C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4CC#N)c(Cl)cc23)CC1.
What is the InChIKey of 2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile?
The InChIKey is CCLFMWKMBLVHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-2-22(30)28-9-11-29(12-10-28)23-19-13-20(24)18(14-21(19)26-15-27-23)17-6-4-3-5-16(17)7-8-25/h2-6,13-15H,1,7,9-12H2.
What are the key properties of 2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile?
2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile has a molecular weight of 417.90 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile is sourced from PubChem (CID 118019131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).