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

C119H132Cl4F5N27O6 — CID 159008792

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

bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 159008792) has the molecular formula C119H132Cl4F5N27O6 and a molecular weight of 2273.35 g/mol. Its IUPAC name is bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159008792
• Molecular Formula: C119H132Cl4F5N27O6
• Molecular Weight: 2273.35 g/mol
• Exact Mass: 2269.95
• IUPAC Name: bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1C[C@@H](C)N(c2nc(OCCN(CC)CC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1[C@H](C)CN(c2nc(C)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/2C32H36ClFN8O.C29H34ClF2N5O3.C26H26ClFN6O/c2*1-4-26(43)41-13-14-42(19(3)17-41)31-22-15-24(33)28(27-18(2)5-8-25-23(27)16-35-39-25)29(34)30(22)37-32(38-31)36-20-9-11-40(12-10-20)21-6-7-21;1-6-23(39)36-15-17(4)37(18(5)16-36)28-19-14-20(30)24(25-21(31)10-9-11-22(25)38)26(32)27(19)33-29(34-28)40-13-12-35(7-2)8-3;1-6-20(35)34-14(3)11-33(12-15(34)4)26-18-9-19(27)22(23(28)25(18)30-16(5)31-26)21-13(2)7-8-17-10-29-32-24(17)21/h2*4-5,8,15-16,19-21H,1,6-7,9-14,17H2,2-3H3,(H,35,39)(H,36,37,38);6,9-11,14,17-18,38H,1,7-8,12-13,15-16H2,2-5H3;6-10,14-15H,1,11-12H2,2-5H3,(H,29,32)/t2*19-;17-,18+;14-,15+/m00../s1
• InChIKey: JSGDXLAKTLPWIO-GMTOYVKZSA-N
• XLogP: 21.53
• TPSA: 346.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2273.35
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 159008792) is bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1C[C@@H](C)N(c2nc(OCCN(CC)CC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1[C@H](C)CN(c2nc(C)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is JSGDXLAKTLPWIO-GMTOYVKZSA-N. The full InChI is InChI=1S/2C32H36ClFN8O.C29H34ClF2N5O3.C26H26ClFN6O/c2*1-4-26(43)41-13-14-42(19(3)17-41)31-22-15-24(33)28(27-18(2)5-8-25-23(27)16-35-39-25)29(34)30(22)37-32(38-31)36-20-9-11-40(12-10-20)21-6-7-21;1-6-23(39)36-15-17(4)37(18(5)16-36)28-19-14-20(30)24(25-21(31)10-9-11-22(25)38)26(32)27(19)33-29(34-28)40-13-12-35(7-2)8-3;1-6-20(35)34-14(3)11-33(12-15(34)4)26-18-9-19(27)22(23(28)25(18)30-16(5)31-26)21-13(2)7-8-17-10-29-32-24(17)21/h2*4-5,8,15-16,19-21H,1,6-7,9-14,17H2,2-3H3,(H,35,39)(H,36,37,38);6,9-11,14,17-18,38H,1,7-8,12-13,15-16H2,2-5H3;6-10,14-15H,1,11-12H2,2-5H3,(H,29,32)/t2*19-;17-,18+;14-,15+/m00../s1.

What are the key properties of bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2273.35 g/mol, XLogP of 21.53, 24 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(3S)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one);1-[(3R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159008792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).