1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane

C56H58Cl2F5N13O3 — CID 145168721

IUPAC1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCN(c2nc(NCC(F)(F)F)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.CC
InChIInChI=1S/C29H30ClFN6O2.C25H22ClF4N7O.C2H6/c1-4-24(39)36-11-13-37(14-12-36)28-22-17-23(30)25(21-16-19(38)15-18-7-5-6-8-20(18)21)26(31)27(22)33-29(34-28)32-9-10-35(2)3;1-3-18(38)36-6-8-37(9-7-36)23-14-10-16(26)20(19-13(2)4-5-17-15(19)11-32-35-17)21(27)22(14)33-24(34-23)31-12-25(28,29)30;1-2/h4-8,15-17,38H,1,9-14H2,2-3H3,(H,32,33,34);3-5,10-11H,1,6-9,12H2,2H3,(H,32,35)(H,31,33,34);1-2H3
InChIKeyLKNYPYZNRKKMTF-UHFFFAOYSA-N
MW1127.06 g/mol
LogP10.87
Rot. Bonds12

About 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane

1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane (PubChem CID 145168721) has the molecular formula C56H58Cl2F5N13O3 and a molecular weight of 1127.06 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane
PubChem CID145168721
Molecular FormulaC56H58Cl2F5N13O3
Molecular Weight1127.06 g/mol
Exact Mass1125.41
IUPAC Name1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCN(c2nc(NCC(F)(F)F)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.CC
InChIInChI=1S/C29H30ClFN6O2.C25H22ClF4N7O.C2H6/c1-4-24(39)36-11-13-37(14-12-36)28-22-17-23(30)25(21-16-19(38)15-18-7-5-6-8-20(18)21)26(31)27(22)33-29(34-28)32-9-10-35(2)3;1-3-18(38)36-6-8-37(9-7-36)23-14-10-16(26)20(19-13(2)4-5-17-15(19)11-32-35-17)21(27)22(14)33-24(34-23)31-12-25(28,29)30;1-2/h4-8,15-17,38H,1,9-14H2,2-3H3,(H,32,33,34);3-5,10-11H,1,6-9,12H2,2H3,(H,32,35)(H,31,33,34);1-2H3
InChIKeyLKNYPYZNRKKMTF-UHFFFAOYSA-N
XLogP10.87
TPSA174.87 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.06
LogP ≤ 510.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane with MolForge

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Related Compounds

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122601920
1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602065
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602239
6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile
CID 123396521
2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 123412342
6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile
CID 123883394
1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 130202341
1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 131973681
4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol
CID 131973682
2-[[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 132214974
1-[4-[6-Chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-2-[[3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]methyl]prop-2-en-1-one
CID 132215003
(Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one
CID 135183222

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane?
The IUPAC name of 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane (CID 145168721) is 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane.
What is the SMILES notation for 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane?
The canonical SMILES for 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CCN(c2nc(NCC(F)(F)F)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.CC.
What is the InChIKey of 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane?
The InChIKey is LKNYPYZNRKKMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O2.C25H22ClF4N7O.C2H6/c1-4-24(39)36-11-13-37(14-12-36)28-22-17-23(30)25(21-16-19(38)15-18-7-5-6-8-20(18)21)26(31)27(22)33-29(34-28)32-9-10-35(2)3;1-3-18(38)36-6-8-37(9-7-36)23-14-10-16(26)20(19-13(2)4-5-17-15(19)11-32-35-17)21(27)22(14)33-24(34-23)31-12-25(28,29)30;1-2/h4-8,15-17,38H,1,9-14H2,2-3H3,(H,32,33,34);3-5,10-11H,1,6-9,12H2,2H3,(H,32,35)(H,31,33,34);1-2H3.
What are the key properties of 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane?
1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 1127.06 g/mol, XLogP of 10.87, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 145168721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).