1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C123H133Cl4F8N27O6 — CID 161043408

About 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 161043408) has the molecular formula C123H133Cl4F8N27O6 and a molecular weight of 2379.40 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 161043408
• Molecular Formula: C123H133Cl4F8N27O6
• Molecular Weight: 2379.40 g/mol
• Exact Mass: 2375.96
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(C)(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(N3CC(N(C)C)C3)nc3c(F)c(-c4ccccc4C(F)(F)F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC4(CCN4C)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(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C33H34ClF2N5O3.C31H34ClFN8O.C30H34ClFN8O.C29H31ClF4N6O/c1-5-27(43)40-15-20(3)41(16-19(40)2)31-25-14-26(34)28(24-13-22(42)12-21-8-6-7-9-23(21)24)29(35)30(25)37-32(38-31)44-11-10-39-17-33(4,36)18-39;1-6-24(42)40-13-19(4)41(14-18(40)3)29-20-11-22(32)26(25-17(2)7-8-23-21(25)12-34-37-23)27(33)28(20)35-30(36-29)39-15-31(16-39)9-10-38(31)5;1-7-23(41)40-11-10-38(14-18(40)3)28-19-12-21(31)25(24-17(2)8-9-22-20(24)13-33-36-22)26(32)27(19)34-29(35-28)39-15-30(4,16-39)37(5)6;1-6-23(41)39-12-17(3)40(13-16(39)2)27-20-11-22(30)24(19-9-7-8-10-21(19)29(32,33)34)25(31)26(20)35-28(36-27)38-14-18(15-38)37(4)5/h5-9,12-14,19-20,42H,1,10-11,15-18H2,2-4H3;6-8,11-12,18-19H,1,9-10,13-16H2,2-5H3,(H,34,37);7-9,12-13,18H,1,10-11,14-16H2,2-6H3,(H,33,36);6-11,16-18H,1,12-15H2,2-5H3/t19-,20+;18-,19+;18-;16-,17+/m1111/s1
• InChIKey: UBEGBYNHJPCQMO-KURKTTCVSA-N
• XLogP: 20.87
• TPSA: 306.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2379.40
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-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,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 161043408) is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-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,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-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,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-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(C)(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(N3CC(N(C)C)C3)nc3c(F)c(-c4ccccc4C(F)(F)F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC4(CCN4C)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(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is UBEGBYNHJPCQMO-KURKTTCVSA-N. The full InChI is InChI=1S/C33H34ClF2N5O3.C31H34ClFN8O.C30H34ClFN8O.C29H31ClF4N6O/c1-5-27(43)40-15-20(3)41(16-19(40)2)31-25-14-26(34)28(24-13-22(42)12-21-8-6-7-9-23(21)24)29(35)30(25)37-32(38-31)44-11-10-39-17-33(4,36)18-39;1-6-24(42)40-13-19(4)41(14-18(40)3)29-20-11-22(32)26(25-17(2)7-8-23-21(25)12-34-37-23)27(33)28(20)35-30(36-29)39-15-31(16-39)9-10-38(31)5;1-7-23(41)40-11-10-38(14-18(40)3)28-19-12-21(31)25(24-17(2)8-9-22-20(24)13-33-36-22)26(32)27(19)34-29(35-28)39-15-30(4,16-39)37(5)6;1-6-23(41)39-12-17(3)40(13-16(39)2)27-20-11-22(30)24(19-9-7-8-10-21(19)29(32,33)34)25(31)26(20)35-28(36-27)38-14-18(15-38)37(4)5/h5-9,12-14,19-20,42H,1,10-11,15-18H2,2-4H3;6-8,11-12,18-19H,1,9-10,13-16H2,2-5H3,(H,34,37);7-9,12-13,18H,1,10-11,14-16H2,2-6H3,(H,33,36);6-11,16-18H,1,12-15H2,2-5H3/t19-,20+;18-,19+;18-;16-,17+/m1111/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-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 2379.40 g/mol, XLogP of 20.87, 21 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-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 161043408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).