1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane

C49H47Cl2F4N9O4 — CID 144829203

IUPAC1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4cc(OC(F)(F)F)ccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccc(C(=O)NC5CC5)c4)c(Cl)cc23)CC1.CC
InChIInChI=1S/C25H24ClN5O2.C22H17ClF4N4O2.C2H6/c1-2-23(32)30-8-10-31(11-9-30)24-20-13-21(26)19(14-22(20)27-15-28-24)16-4-3-5-17(12-16)25(33)29-18-6-7-18;1-2-20(32)30-5-7-31(8-6-30)21-16-10-17(23)14(11-19(16)28-12-29-21)15-9-13(3-4-18(15)24)33-22(25,26)27;1-2/h2-5,12-15,18H,1,6-11H2,(H,29,33);2-4,9-12H,1,5-8H2;1-2H3
InChIKeyIXTWTPONMSZXSC-UHFFFAOYSA-N
MW972.87 g/mol
LogP9.53
Rot. Bonds9

About 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane

1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane (PubChem CID 144829203) has the molecular formula C49H47Cl2F4N9O4 and a molecular weight of 972.87 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane.

Molecular Properties

Compound Name1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane
PubChem CID144829203
Molecular FormulaC49H47Cl2F4N9O4
Molecular Weight972.87 g/mol
Exact Mass971.31
IUPAC Name1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4cc(OC(F)(F)F)ccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccc(C(=O)NC5CC5)c4)c(Cl)cc23)CC1.CC
InChIInChI=1S/C25H24ClN5O2.C22H17ClF4N4O2.C2H6/c1-2-23(32)30-8-10-31(11-9-30)24-20-13-21(26)19(14-22(20)27-15-28-24)16-4-3-5-17(12-16)25(33)29-18-6-7-18;1-2-20(32)30-5-7-31(8-6-30)21-16-10-17(23)14(11-19(16)28-12-29-21)15-9-13(3-4-18(15)24)33-22(25,26)27;1-2/h2-5,12-15,18H,1,6-11H2,(H,29,33);2-4,9-12H,1,5-8H2;1-2H3
InChIKeyIXTWTPONMSZXSC-UHFFFAOYSA-N
XLogP9.53
TPSA136.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.87
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane with MolForge

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Related Compounds

US11236068, Example 97
CID 146625201
4-[4-[(3-chlorophenyl)methylamino]quinazolin-6-yl]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 177653882
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide
CID 58227865
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[1-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)-1-[[2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide
CID 90985611
1-[4-[6-Chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019011
1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122606436
2-[2-[[6-Chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethoxy]-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 123459817
2-[[3-[5-[3-Chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide
CID 123958557
1-[4-[6-Chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone
CID 134476070
2-[[2-[5-[3-Chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide
CID 144500683
(E)-N-[3-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide
CID 146544555
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146625122

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane?
The IUPAC name of 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane (CID 144829203) is 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane.
What is the SMILES notation for 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane?
The canonical SMILES for 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane is C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(OC(F)(F)F)ccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccc(C(=O)NC5CC5)c4)c(Cl)cc23)CC1.CC.
What is the InChIKey of 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane?
The InChIKey is IXTWTPONMSZXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2.C22H17ClF4N4O2.C2H6/c1-2-23(32)30-8-10-31(11-9-30)24-20-13-21(26)19(14-22(20)27-15-28-24)16-4-3-5-17(12-16)25(33)29-18-6-7-18;1-2-20(32)30-5-7-31(8-6-30)21-16-10-17(23)14(11-19(16)28-12-29-21)15-9-13(3-4-18(15)24)33-22(25,26)27;1-2/h2-5,12-15,18H,1,6-11H2,(H,29,33);2-4,9-12H,1,5-8H2;1-2H3.
What are the key properties of 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane?
1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane has a molecular weight of 972.87 g/mol, XLogP of 9.53, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane is sourced from PubChem (CID 144829203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).