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

C116H119Cl4F11N20O12 — CID 157393811

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

1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 157393811) has the molecular formula C116H119Cl4F11N20O12 and a molecular weight of 2336.15 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157393811
• Molecular Formula: C116H119Cl4F11N20O12
• Molecular Weight: 2336.15 g/mol
• Exact Mass: 2332.79
• IUPAC Name: 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1C[C@@H](C)N(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1[C@H](C)CN(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(OCCc3ccccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C30H28ClF2N5O3.2C29H31ClF3N5O3.C28H29ClF3N5O3/c1-4-24(40)38-17(2)15-37(16-18(38)3)29-20-14-21(31)25(26-22(32)9-7-10-23(26)39)27(33)28(20)35-30(36-29)41-13-11-19-8-5-6-12-34-19;1-5-22(40)38-16(2)12-37(13-17(38)3)27-18-11-19(30)23(24-20(31)7-6-8-21(24)39)25(32)26(18)34-28(35-27)41-10-9-36-14-29(4,33)15-36;1-5-22(40)37-12-16(2)38(17(3)13-37)27-18-11-19(30)23(24-20(31)7-6-8-21(24)39)25(32)26(18)34-28(35-27)41-10-9-36-14-29(4,33)15-36;1-4-21(39)36-8-9-37(16(2)13-36)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/h4-10,12,14,17-18,39H,1,11,13,15-16H2,2-3H3;2*5-8,11,16-17,39H,1,9-10,12-15H2,2-4H3;4-7,12,16,38H,1,8-11,13-15H2,2-3H3/t17-,18+;2*16-,17+;16-/m...0/s1
• InChIKey: BMIHUBVZRUNMGK-IIOIJSOUSA-N
• XLogP: 20.08
• TPSA: 337.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2336.15
LogP ≤ 5	20.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 157393811) is 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1C[C@@H](C)N(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1[C@H](C)CN(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(OCCc3ccccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is BMIHUBVZRUNMGK-IIOIJSOUSA-N. The full InChI is InChI=1S/C30H28ClF2N5O3.2C29H31ClF3N5O3.C28H29ClF3N5O3/c1-4-24(40)38-17(2)15-37(16-18(38)3)29-20-14-21(31)25(26-22(32)9-7-10-23(26)39)27(33)28(20)35-30(36-29)41-13-11-19-8-5-6-12-34-19;1-5-22(40)38-16(2)12-37(13-17(38)3)27-18-11-19(30)23(24-20(31)7-6-8-21(24)39)25(32)26(18)34-28(35-27)41-10-9-36-14-29(4,33)15-36;1-5-22(40)37-12-16(2)38(17(3)13-37)27-18-11-19(30)23(24-20(31)7-6-8-21(24)39)25(32)26(18)34-28(35-27)41-10-9-36-14-29(4,33)15-36;1-4-21(39)36-8-9-37(16(2)13-36)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/h4-10,12,14,17-18,39H,1,11,13,15-16H2,2-3H3;2*5-8,11,16-17,39H,1,9-10,12-15H2,2-4H3;4-7,12,16,38H,1,8-11,13-15H2,2-3H3/t17-,18+;2*16-,17+;16-/m...0/s1.

What are the key properties of 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2336.15 g/mol, XLogP of 20.08, 28 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157393811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).