1-[(2R,5S)-4-[6-chloro-2-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C125H144Cl4F5N27O8 — CID 159858214

About 1-[(2R,5S)-4-[6-chloro-2-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-2-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 159858214) has the molecular formula C125H144Cl4F5N27O8 and a molecular weight of 2389.51 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-2-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159858214
• Molecular Formula: C125H144Cl4F5N27O8
• Molecular Weight: 2389.51 g/mol
• Exact Mass: 2386.04
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-2-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-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)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OC3CCN(C(C)C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN(CC)CC)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C33H37ClFN7O2.C33H39ClFN7O2.C31H37ClFN7O2.C28H31ClF2N6O2/c1-5-27(43)41-16-20(4)42(17-19(41)3)32-23-14-25(34)29(28-18(2)6-9-26-24(28)15-36-39-26)30(35)31(23)37-33(38-32)44-22-10-12-40(13-11-22)21-7-8-21;1-7-27(43)41-16-21(6)42(17-20(41)5)32-23-14-25(34)29(28-19(4)8-9-26-24(28)15-36-39-26)30(35)31(23)37-33(38-32)44-22-10-12-40(13-11-22)18(2)3;1-7-25(41)39-16-20(6)40(17-19(39)5)30-21-14-23(32)27(26-18(4)10-11-24-22(26)15-34-37-24)28(33)29(21)35-31(36-30)42-13-12-38(8-2)9-3;1-6-22(39)36-11-16(3)37(12-15(36)2)27-18-10-19(29)23(24-20(30)8-7-9-21(24)38)25(31)26(18)32-28(33-27)35-13-17(14-35)34(4)5/h5-6,9,14-15,19-22H,1,7-8,10-13,16-17H2,2-4H3,(H,36,39);7-9,14-15,18,20-22H,1,10-13,16-17H2,2-6H3,(H,36,39);7,10-11,14-15,19-20H,1,8-9,12-13,16-17H2,2-6H3,(H,34,37);6-10,15-17,38H,1,11-14H2,2-5H3/t19-,20+;20-,21+;19-,20+;15-,16-/m1111/s1
• InChIKey: NQUMYCLHCLLOHF-KQYGUIKGSA-N
• XLogP: 21.93
• TPSA: 347.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2389.51
LogP ≤ 5	21.93
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,5S)-4-[6-chloro-2-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 159858214) is 1-[(2R,5S)-4-[6-chloro-2-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-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-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-2-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-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)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OC3CCN(C(C)C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN(CC)CC)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is NQUMYCLHCLLOHF-KQYGUIKGSA-N. The full InChI is InChI=1S/C33H37ClFN7O2.C33H39ClFN7O2.C31H37ClFN7O2.C28H31ClF2N6O2/c1-5-27(43)41-16-20(4)42(17-19(41)3)32-23-14-25(34)29(28-18(2)6-9-26-24(28)15-36-39-26)30(35)31(23)37-33(38-32)44-22-10-12-40(13-11-22)21-7-8-21;1-7-27(43)41-16-21(6)42(17-20(41)5)32-23-14-25(34)29(28-19(4)8-9-26-24(28)15-36-39-26)30(35)31(23)37-33(38-32)44-22-10-12-40(13-11-22)18(2)3;1-7-25(41)39-16-20(6)40(17-19(39)5)30-21-14-23(32)27(26-18(4)10-11-24-22(26)15-34-37-24)28(33)29(21)35-31(36-30)42-13-12-38(8-2)9-3;1-6-22(39)36-11-16(3)37(12-15(36)2)27-18-10-19(29)23(24-20(30)8-7-9-21(24)38)25(31)26(18)32-28(33-27)35-13-17(14-35)34(4)5/h5-6,9,14-15,19-22H,1,7-8,10-13,16-17H2,2-4H3,(H,36,39);7-9,14-15,18,20-22H,1,10-13,16-17H2,2-6H3,(H,36,39);7,10-11,14-15,19-20H,1,8-9,12-13,16-17H2,2-6H3,(H,34,37);6-10,15-17,38H,1,11-14H2,2-5H3/t19-,20+;20-,21+;19-,20+;15-,16-/m1111/s1.

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

1-[(2R,5S)-4-[6-chloro-2-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2389.51 g/mol, XLogP of 21.93, 26 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-2-(1-cyclopropylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159858214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).