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

C58H64Cl2F5N13O3 — CID 144829295

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.CC
InChIInChI=1S/C29H30ClFN6O2.C25H22ClF4N7O.2C2H6/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;2*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);2*1-2H3
InChIKeyOMTAWTCPPOBQES-UHFFFAOYSA-N
MW1157.13 g/mol
LogP11.89
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 144829295) has the molecular formula C58H64Cl2F5N13O3 and a molecular weight of 1157.13 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 CID144829295
Molecular FormulaC58H64Cl2F5N13O3
Molecular Weight1157.13 g/mol
Exact Mass1155.46
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.CC
InChIInChI=1S/C29H30ClFN6O2.C25H22ClF4N7O.2C2H6/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;2*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);2*1-2H3
InChIKeyOMTAWTCPPOBQES-UHFFFAOYSA-N
XLogP11.89
TPSA174.87 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.13
LogP ≤ 511.89
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-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019035
1-[4-[6-chloro-2-[dimethylamino(ethyl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146471912
3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 158320059
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(oxan-4-ylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602186
N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide
CID 118019122
1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082379
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646
1-[4-[6-chloro-2-[(1-ethylpyrrolidin-3-yl)amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328463
3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 163795559
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122606460
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 131965149
1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
CID 122602211

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 144829295) 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.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 OMTAWTCPPOBQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O2.C25H22ClF4N7O.2C2H6/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;2*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);2*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 1157.13 g/mol, XLogP of 11.89, 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 144829295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).