1-[(2R,5S)-4-[6-chloro-2-[3-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C95H99Cl3F7N21O6 — CID 157139424

About 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-2-[3-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 157139424) has the molecular formula C95H99Cl3F7N21O6 and a molecular weight of 1870.32 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]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-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157139424
• Molecular Formula: C95H99Cl3F7N21O6
• Molecular Weight: 1870.32 g/mol
• Exact Mass: 1867.70
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C4CCC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(F)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C.C[C@@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)CN1C(=O)/C(C#N)=C/c1ccccn1
• InChI: InChI=1S/C34H33ClF2N8O2.C31H35ClF2N6O2.C30H31ClF3N7O2/c1-19-16-45(33(47)21(14-38)12-22-8-5-6-11-39-22)20(2)15-44(19)32-24-13-25(35)28(29-26(36)9-7-10-27(29)46)30(37)31(24)40-34(41-32)43-17-23(18-43)42(3)4;1-5-25(42)39-13-18(3)40(14-17(39)2)30-21-12-22(32)26(27-23(33)10-7-11-24(27)41)28(34)29(21)35-31(36-30)38-15-20(16-38)37(4)19-8-6-9-19;1-5-22(42)40-12-17(3)41(13-16(40)2)28-19-10-20(31)23(24-21(32)7-6-18-11-35-38-26(18)24)25(33)27(19)36-29(37-28)43-9-8-39-14-30(4,34)15-39/h5-13,19-20,23,46H,15-18H2,1-4H3;5,7,10-12,17-20,41H,1,6,8-9,13-16H2,2-4H3;5-7,10-11,16-17H,1,8-9,12-15H2,2-4H3,(H,35,38)/b21-12+;;/t19-,20+;17-,18+;16-,17+/m011/s1
• InChIKey: AKABPOYPPYYXFK-QCGDOXHBSA-N
• XLogP: 15.47
• TPSA: 279.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1870.32
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]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-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 157139424) is 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]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-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]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-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C4CCC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(F)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C.C[C@@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)CN1C(=O)/C(C#N)=C/c1ccccn1.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is AKABPOYPPYYXFK-QCGDOXHBSA-N. The full InChI is InChI=1S/C34H33ClF2N8O2.C31H35ClF2N6O2.C30H31ClF3N7O2/c1-19-16-45(33(47)21(14-38)12-22-8-5-6-11-39-22)20(2)15-44(19)32-24-13-25(35)28(29-26(36)9-7-10-27(29)46)30(37)31(24)40-34(41-32)43-17-23(18-43)42(3)4;1-5-25(42)39-13-18(3)40(14-17(39)2)30-21-12-22(32)26(27-23(33)10-7-11-24(27)41)28(34)29(21)35-31(36-30)38-15-20(16-38)37(4)19-8-6-9-19;1-5-22(42)40-12-17(3)41(13-16(40)2)28-19-10-20(31)23(24-21(32)7-6-18-11-35-38-26(18)24)25(33)27(19)36-29(37-28)43-9-8-39-14-30(4,34)15-39/h5-13,19-20,23,46H,15-18H2,1-4H3;5,7,10-12,17-20,41H,1,6,8-9,13-16H2,2-4H3;5-7,10-11,16-17H,1,8-9,12-15H2,2-4H3,(H,35,38)/b21-12+;;/t19-,20+;17-,18+;16-,17+/m011/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[6-chloro-2-[3-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 1870.32 g/mol, XLogP of 15.47, 19 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclobutyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;(E)-2-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157139424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).