1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane

C53H55Cl2F5N12O4 — CID 145314849

About 1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane

1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane (PubChem CID 145314849) has the molecular formula C53H55Cl2F5N12O4 and a molecular weight of 1090.00 g/mol. Its IUPAC name is 1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

• Compound Name: 1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane
• PubChem CID: 145314849
• Molecular Formula: C53H55Cl2F5N12O4
• Molecular Weight: 1090.00 g/mol
• Exact Mass: 1088.38
• IUPAC Name: 1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane
• SMILES: C=CC(=O)N1CCN(c2nc(N)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)[C@H](C)C1.C=CC(=O)N1CCN(c2nc(OCCN3CC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.CC
• InChI: InChI=1S/C27H26ClF4N5O3.C24H23ClFN7O.C2H6/c1-3-20(39)37-8-7-36(12-15(37)2)25-16-11-17(28)21(22-18(29)5-4-6-19(22)38)23(30)24(16)33-26(34-25)40-10-9-35-13-27(31,32)14-35;1-4-17(34)32-7-8-33(13(3)11-32)23-15-9-16(25)19(20(26)22(15)29-24(27)30-23)18-12(2)5-6-14-10-28-31-21(14)18;1-2/h3-6,11,15,38H,1,7-10,12-14H2,2H3;4-6,9-10,13H,1,7-8,11H2,2-3H3,(H,28,31)(H2,27,29,30);1-2H3/t15-;13-;/m11./s1
• InChIKey: AJIWBVCSITZISC-GRISUBORSA-N
• XLogP: 9.59
• TPSA: 186.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.00
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane?

The IUPAC name of 1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane (CID 145314849) is 1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane.

What is the SMILES notation for 1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane?

The canonical SMILES for 1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CCN(c2nc(N)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)[C@H](C)C1.C=CC(=O)N1CCN(c2nc(OCCN3CC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.CC.

What is the InChIKey of 1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane?

The InChIKey is AJIWBVCSITZISC-GRISUBORSA-N. The full InChI is InChI=1S/C27H26ClF4N5O3.C24H23ClFN7O.C2H6/c1-3-20(39)37-8-7-36(12-15(37)2)25-16-11-17(28)21(22-18(29)5-4-6-19(22)38)23(30)24(16)33-26(34-25)40-10-9-35-13-27(31,32)14-35;1-4-17(34)32-7-8-33(13(3)11-32)23-15-9-16(25)19(20(26)22(15)29-24(27)30-23)18-12(2)5-6-14-10-28-31-21(14)18;1-2/h3-6,11,15,38H,1,7-10,12-14H2,2H3;4-6,9-10,13H,1,7-8,11H2,2-3H3,(H,28,31)(H2,27,29,30);1-2H3/t15-;13-;/m11./s1.

What are the key properties of 1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane?

1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 1090.00 g/mol, XLogP of 9.59, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 145314849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).