(E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile

C26H26FN5O — CID 144829279

IUPAC(E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile
SMILESCc1cc2c(N3CCN(C(=O)/C(C#N)=C/C(C)C)CC3)ncnc2cc1-c1ccccc1F
InChIInChI=1S/C26H26FN5O/c1-17(2)12-19(15-28)26(33)32-10-8-31(9-11-32)25-22-13-18(3)21(14-24(22)29-16-30-25)20-6-4-5-7-23(20)27/h4-7,12-14,16-17H,8-11H2,1-3H3/b19-12+
InChIKeyPXAPEAPMLPUXTH-XDHOZWIPSA-N
MW443.53 g/mol
LogP4.50
Rot. Bonds4

About (E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile

(E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 144829279) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is (E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile
PubChem CID144829279
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name(E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile
SMILESCc1cc2c(N3CCN(C(=O)/C(C#N)=C/C(C)C)CC3)ncnc2cc1-c1ccccc1F
InChIInChI=1S/C26H26FN5O/c1-17(2)12-19(15-28)26(33)32-10-8-31(9-11-32)25-22-13-18(3)21(14-24(22)29-16-30-25)20-6-4-5-7-23(20)27/h4-7,12-14,16-17H,8-11H2,1-3H3/b19-12+
InChIKeyPXAPEAPMLPUXTH-XDHOZWIPSA-N
XLogP4.50
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118011155
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
1-[4-(6-methyl-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 146551697
1-[4-[6-chloro-7-(2-fluoro-5-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328447
4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707660
2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile
CID 118019131
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950984
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
1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019050
1-[4-[6,8-dichloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010193
1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone
CID 163690715

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile?
The IUPAC name of (E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile (CID 144829279) is (E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile?
The canonical SMILES for (E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile is Cc1cc2c(N3CCN(C(=O)/C(C#N)=C/C(C)C)CC3)ncnc2cc1-c1ccccc1F.
What is the InChIKey of (E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile?
The InChIKey is PXAPEAPMLPUXTH-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-17(2)12-19(15-28)26(33)32-10-8-31(9-11-32)25-22-13-18(3)21(14-24(22)29-16-30-25)20-6-4-5-7-23(20)27/h4-7,12-14,16-17H,8-11H2,1-3H3/b19-12+.
What are the key properties of (E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile?
(E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 443.53 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 144829279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).