1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C143H155Cl5F10N32O10 — CID 158805809

IUPAC1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H34ClF2N7O2.C30H34ClFN8O.C28H29ClF3N5O3.2C27H29ClF2N6O2/c1-6-24(42)40-13-19(4)41(14-18(40)3)29-20-11-22(32)26(25-17(2)7-8-23-21(25)12-35-38-23)27(33)28(20)36-30(37-29)43-10-9-39-15-31(5,34)16-39;1-7-24(41)39-12-18(4)40(13-17(39)3)29-20-10-22(31)26(25-16(2)8-9-23-21(25)11-33-36-23)27(32)28(20)34-30(35-29)38-14-19(15-38)37(5)6;1-4-21(39)37-9-8-36(13-16(37)2)26-17-12-18(29)22(23-19(30)6-5-7-20(23)38)24(31)25(17)33-27(34-26)40-11-10-35-14-28(3,32)15-35;1-5-21(38)36-10-9-34(12-15(36)2)26-17-11-18(28)22(23-19(29)7-6-8-20(23)37)24(30)25(17)31-27(32-26)35-13-16(14-35)33(3)4;1-5-21(38)34-9-10-36(15(2)12-34)26-17-11-18(28)22(23-19(29)7-6-8-20(23)37)24(30)25(17)31-27(32-26)35-13-16(14-35)33(3)4/h6-8,11-12,18-19H,1,9-10,13-16H2,2-5H3,(H,35,38);7-11,17-19H,1,12-15H2,2-6H3,(H,33,36);4-7,12,16,38H,1,8-11,13-15H2,2-3H3;2*5-8,11,15-16,37H,1,9-10,12-14H2,2-4H3/t18-,19+;17-,18+;16-;2*15-/m11110/s1
InChIKeyIUBHALOOGCFWAH-MTVBOQRYSA-N
MW2849.27 g/mol
LogP22.34
Rot. Bonds29

About 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158805809) has the molecular formula C143H155Cl5F10N32O10 and a molecular weight of 2849.27 g/mol. Its IUPAC name is 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID158805809
Molecular FormulaC143H155Cl5F10N32O10
Molecular Weight2849.27 g/mol
Exact Mass2845.09
IUPAC Name1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H34ClF2N7O2.C30H34ClFN8O.C28H29ClF3N5O3.2C27H29ClF2N6O2/c1-6-24(42)40-13-19(4)41(14-18(40)3)29-20-11-22(32)26(25-17(2)7-8-23-21(25)12-35-38-23)27(33)28(20)36-30(37-29)43-10-9-39-15-31(5,34)16-39;1-7-24(41)39-12-18(4)40(13-17(39)3)29-20-10-22(31)26(25-16(2)8-9-23-21(25)11-33-36-23)27(32)28(20)34-30(35-29)38-14-19(15-38)37(5)6;1-4-21(39)37-9-8-36(13-16(37)2)26-17-12-18(29)22(23-19(30)6-5-7-20(23)38)24(31)25(17)33-27(34-26)40-11-10-35-14-28(3,32)15-35;1-5-21(38)36-10-9-34(12-15(36)2)26-17-11-18(28)22(23-19(29)7-6-8-20(23)37)24(30)25(17)31-27(32-26)35-13-16(14-35)33(3)4;1-5-21(38)34-9-10-36(15(2)12-34)26-17-11-18(28)22(23-19(29)7-6-8-20(23)37)24(30)25(17)31-27(32-26)35-13-16(14-35)33(3)4/h6-8,11-12,18-19H,1,9-10,13-16H2,2-5H3,(H,35,38);7-11,17-19H,1,12-15H2,2-6H3,(H,33,36);4-7,12,16,38H,1,8-11,13-15H2,2-3H3;2*5-8,11,15-16,37H,1,9-10,12-14H2,2-4H3/t18-,19+;17-,18+;16-;2*15-/m11110/s1
InChIKeyIUBHALOOGCFWAH-MTVBOQRYSA-N
XLogP22.34
TPSA409.08 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds29
Heavy Atoms200
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002849.27
LogP ≤ 522.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 158805809) is 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is IUBHALOOGCFWAH-MTVBOQRYSA-N. The full InChI is InChI=1S/C31H34ClF2N7O2.C30H34ClFN8O.C28H29ClF3N5O3.2C27H29ClF2N6O2/c1-6-24(42)40-13-19(4)41(14-18(40)3)29-20-11-22(32)26(25-17(2)7-8-23-21(25)12-35-38-23)27(33)28(20)36-30(37-29)43-10-9-39-15-31(5,34)16-39;1-7-24(41)39-12-18(4)40(13-17(39)3)29-20-10-22(31)26(25-16(2)8-9-23-21(25)11-33-36-23)27(32)28(20)34-30(35-29)38-14-19(15-38)37(5)6;1-4-21(39)37-9-8-36(13-16(37)2)26-17-12-18(29)22(23-19(30)6-5-7-20(23)38)24(31)25(17)33-27(34-26)40-11-10-35-14-28(3,32)15-35;1-5-21(38)36-10-9-34(12-15(36)2)26-17-11-18(28)22(23-19(29)7-6-8-20(23)37)24(30)25(17)31-27(32-26)35-13-16(14-35)33(3)4;1-5-21(38)34-9-10-36(15(2)12-34)26-17-11-18(28)22(23-19(29)7-6-8-20(23)37)24(30)25(17)31-27(32-26)35-13-16(14-35)33(3)4/h6-8,11-12,18-19H,1,9-10,13-16H2,2-5H3,(H,35,38);7-11,17-19H,1,12-15H2,2-6H3,(H,33,36);4-7,12,16,38H,1,8-11,13-15H2,2-3H3;2*5-8,11,15-16,37H,1,9-10,12-14H2,2-4H3/t18-,19+;17-,18+;16-;2*15-/m11110/s1.
What are the key properties of 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2849.27 g/mol, XLogP of 22.34, 29 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158805809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).