1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde

C121H147F5N22O11 — CID 158194999

About 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde

1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde (PubChem CID 158194999) has the molecular formula C121H147F5N22O11 and a molecular weight of 2180.64 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde
• PubChem CID: 158194999
• Molecular Formula: C121H147F5N22O11
• Molecular Weight: 2180.64 g/mol
• Exact Mass: 2179.15
• IUPAC Name: 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde
• SMILES: CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4c(O)ccc5ccccc45)c(C)cc23)C[C@H]1C.CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4c(O)cccc4F)c(C)cc23)C[C@H]1C.CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C)cc23)C[C@H]1C.Cc1cc2c(N3C[C@@H](C)N(C=O)C[C@@H]3C)nc(OCCCN(C)C)nc2c(F)c1-c1c(C)ccc2[nH]ncc12
• InChI: InChI=1S/2C32H38FN5O3.C29H36FN7O2.C28H35F2N5O3/c1-19-16-25-30(29(33)27(19)28-24-11-8-7-10-23(24)12-13-26(28)40)34-32(41-15-9-14-36(5)6)35-31(25)38-18-20(2)37(22(4)39)17-21(38)3;1-19-14-27-30(29(33)28(19)26-16-24(40)15-23-10-7-8-11-25(23)26)34-32(41-13-9-12-36(5)6)35-31(27)38-18-20(2)37(22(4)39)17-21(38)3;1-17-8-9-23-22(13-31-34-23)24(17)25-18(2)12-21-27(26(25)30)32-29(39-11-7-10-35(5)6)33-28(21)37-15-19(3)36(16-38)14-20(37)4;1-16-13-20-26(25(30)23(16)24-21(29)9-7-10-22(24)37)31-28(38-12-8-11-33(5)6)32-27(20)35-15-17(2)34(19(4)36)14-18(35)3/h7-8,10-13,16,20-21,40H,9,14-15,17-18H2,1-6H3;7-8,10-11,14-16,20-21,40H,9,12-13,17-18H2,1-6H3;8-9,12-13,16,19-20H,7,10-11,14-15H2,1-6H3,(H,31,34);7,9-10,13,17-18,37H,8,11-12,14-15H2,1-6H3/t2*20-,21+;19-,20+;17-,18+/m1111/s1
• InChIKey: GAFSLWGVWJUZDW-JUGAMYQDSA-N
• XLogP: 19.44
• TPSA: 336.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.64
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde?

The IUPAC name of 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde (CID 158194999) is 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde.

What is the SMILES notation for 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde?

The canonical SMILES for 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde is CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4c(O)ccc5ccccc45)c(C)cc23)C[C@H]1C.CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4c(O)cccc4F)c(C)cc23)C[C@H]1C.CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C)cc23)C[C@H]1C.Cc1cc2c(N3C[C@@H](C)N(C=O)C[C@@H]3C)nc(OCCCN(C)C)nc2c(F)c1-c1c(C)ccc2[nH]ncc12.

What is the InChIKey of 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde?

The InChIKey is GAFSLWGVWJUZDW-JUGAMYQDSA-N. The full InChI is InChI=1S/2C32H38FN5O3.C29H36FN7O2.C28H35F2N5O3/c1-19-16-25-30(29(33)27(19)28-24-11-8-7-10-23(24)12-13-26(28)40)34-32(41-15-9-14-36(5)6)35-31(25)38-18-20(2)37(22(4)39)17-21(38)3;1-19-14-27-30(29(33)28(19)26-16-24(40)15-23-10-7-8-11-25(23)26)34-32(41-13-9-12-36(5)6)35-31(27)38-18-20(2)37(22(4)39)17-21(38)3;1-17-8-9-23-22(13-31-34-23)24(17)25-18(2)12-21-27(26(25)30)32-29(39-11-7-10-35(5)6)33-28(21)37-15-19(3)36(16-38)14-20(37)4;1-16-13-20-26(25(30)23(16)24-21(29)9-7-10-22(24)37)31-28(38-12-8-11-33(5)6)32-27(20)35-15-17(2)34(19(4)36)14-18(35)3/h7-8,10-13,16,20-21,40H,9,14-15,17-18H2,1-6H3;7-8,10-11,14-16,20-21,40H,9,12-13,17-18H2,1-6H3;8-9,12-13,16,19-20H,7,10-11,14-15H2,1-6H3,(H,31,34);7,9-10,13,17-18,37H,8,11-12,14-15H2,1-6H3/t2*20-,21+;19-,20+;17-,18+/m1111/s1.

What are the key properties of 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde?

1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde has a molecular weight of 2180.64 g/mol, XLogP of 19.44, 29 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone;(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carbaldehyde is sourced from PubChem (CID 158194999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).