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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C144H149Cl5F7N31O8 — CID 157075671

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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 157075671) has the molecular formula C144H149Cl5F7N31O8 and a molecular weight of 2752.24 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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157075671
• Molecular Formula: C144H149Cl5F7N31O8
• Molecular Weight: 2752.24 g/mol
• Exact Mass: 2748.05
• 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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(C)nc3c(F)c(-c4cc(O)cc5ccccc45)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)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(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/2C32H36ClFN8O.C28H29ClF3N5O3.C27H24ClFN4O2.C25H24ClFN6O/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;1-4-21(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;1-4-23(35)32-9-10-33(15(2)14-32)27-21-13-22(28)24(25(29)26(21)30-16(3)31-27)20-12-18(34)11-17-7-5-6-8-19(17)20;1-5-20(34)32-8-9-33(14(3)12-32)25-16-10-18(26)22(23(27)24(16)29-15(4)30-25)21-13(2)6-7-19-17(21)11-28-31-19/h2*4-5,8,15-16,19-21H,1,6-7,9-14,17H2,2-3H3,(H,35,39)(H,36,37,38);4-7,12,16,38H,1,8-11,13-15H2,2-3H3;4-8,11-13,15,34H,1,9-10,14H2,2-3H3;5-7,10-11,14H,1,8-9,12H2,2-4H3,(H,28,31)/t2*19-;16-;15-;14-/m00000/s1
• InChIKey: ACYHNGSYPDBEOS-UPGGSNJDSA-N
• XLogP: 25.94
• TPSA: 416.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2752.24
LogP ≤ 5	25.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 157075671) 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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(C)nc3c(F)c(-c4cc(O)cc5ccccc45)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)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(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is ACYHNGSYPDBEOS-UPGGSNJDSA-N. The full InChI is InChI=1S/2C32H36ClFN8O.C28H29ClF3N5O3.C27H24ClFN4O2.C25H24ClFN6O/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;1-4-21(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;1-4-23(35)32-9-10-33(15(2)14-32)27-21-13-22(28)24(25(29)26(21)30-16(3)31-27)20-12-18(34)11-17-7-5-6-8-19(17)20;1-5-20(34)32-8-9-33(14(3)12-32)25-16-10-18(26)22(23(27)24(16)29-15(4)30-25)21-13(2)6-7-19-17(21)11-28-31-19/h2*4-5,8,15-16,19-21H,1,6-7,9-14,17H2,2-3H3,(H,35,39)(H,36,37,38);4-7,12,16,38H,1,8-11,13-15H2,2-3H3;4-8,11-13,15,34H,1,9-10,14H2,2-3H3;5-7,10-11,14H,1,8-9,12H2,2-4H3,(H,28,31)/t2*19-;16-;15-;14-/m00000/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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2752.24 g/mol, XLogP of 25.94, 25 rotatable bonds, 7 hydrogen bond donors, and 31 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-[(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-[(3S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methylquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-2-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157075671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).