N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide

C26H27ClFN7O — CID 89321097

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C(C)(C)N1CCN(CC#N)CC1
InChIInChI=1S/C26H27ClFN7O/c1-4-24(36)33-23-14-18-22(30-16-31-25(18)32-17-5-6-21(28)20(27)13-17)15-19(23)26(2,3)35-11-9-34(8-7-29)10-12-35/h4-6,13-16H,1,8-12H2,2-3H3,(H,33,36)(H,30,31,32)
InChIKeyKIMQWLZDVCPYIX-UHFFFAOYSA-N
MW508.00 g/mol
LogP4.67
Rot. Bonds7

About N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide (PubChem CID 89321097) has the molecular formula C26H27ClFN7O and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide
PubChem CID89321097
Molecular FormulaC26H27ClFN7O
Molecular Weight508.00 g/mol
Exact Mass507.19
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C(C)(C)N1CCN(CC#N)CC1
InChIInChI=1S/C26H27ClFN7O/c1-4-24(36)33-23-14-18-22(30-16-31-25(18)32-17-5-6-21(28)20(27)13-17)15-19(23)26(2,3)35-11-9-34(8-7-29)10-12-35/h4-6,13-16H,1,8-12H2,2-3H3,(H,33,36)(H,30,31,32)
InChIKeyKIMQWLZDVCPYIX-UHFFFAOYSA-N
XLogP4.67
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(isocyanomethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]prop-2-enamide
CID 58998137
N-[4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)quinazolin-6-yl]prop-2-enamide
CID 58998004
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
CID 11706012
N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide
CID 89321138
N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine
CID 71158359
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide
CID 10186028
N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 71244651
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide
CID 89321034
N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 66584282
N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide
CID 151978567

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide (CID 89321097) is N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C(C)(C)N1CCN(CC#N)CC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide?
The InChIKey is KIMQWLZDVCPYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O/c1-4-24(36)33-23-14-18-22(30-16-31-25(18)32-17-5-6-21(28)20(27)13-17)15-19(23)26(2,3)35-11-9-34(8-7-29)10-12-35/h4-6,13-16H,1,8-12H2,2-3H3,(H,33,36)(H,30,31,32).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide has a molecular weight of 508.00 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 89321097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).