1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C122H131Cl2F5N24O10 — CID 159745666

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-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-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 159745666) has the molecular formula C122H131Cl2F5N24O10 and a molecular weight of 2259.44 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159745666
• Molecular Formula: C122H131Cl2F5N24O10
• Molecular Weight: 2259.44 g/mol
• Exact Mass: 2256.98
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(C)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4c(O)cccc4F)c(C)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(Oc3ccn(C)c3)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(C)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H29ClFN5O3.C31H38FN7O2.C30H29ClFN7O2.C29H35F2N5O3/c1-5-27(41)38-15-19(3)39(16-18(38)2)31-25-14-26(33)28(24-13-21(40)12-20-8-6-7-9-23(20)24)29(34)30(25)35-32(36-31)42-22-10-11-37(4)17-22;1-8-25(40)38-16-21(5)39(17-20(38)4)30-22-14-19(3)27(26-18(2)10-11-24-23(26)15-33-36-24)28(32)29(22)34-31(35-30)41-13-9-12-37(6)7;1-6-24(40)38-13-18(4)39(14-17(38)3)29-20-11-22(31)26(25-16(2)7-8-23-21(25)12-33-36-23)27(32)28(20)34-30(35-29)41-19-9-10-37(5)15-19;1-7-23(38)35-15-19(4)36(16-18(35)3)28-20-14-17(2)24(25-21(30)10-8-11-22(25)37)26(31)27(20)32-29(33-28)39-13-9-12-34(5)6/h5-14,17-19,40H,1,15-16H2,2-4H3;8,10-11,14-15,20-21H,1,9,12-13,16-17H2,2-7H3,(H,33,36);6-12,15,17-18H,1,13-14H2,2-5H3,(H,33,36);7-8,10-11,14,18-19,37H,1,9,12-13,15-16H2,2-6H3/t18-,19+;20-,21+;17-,18+;18-,19+/m1111/s1
• InChIKey: NCZZHGYZPWCMCM-FJXDANESSA-N
• XLogP: 22.11
• TPSA: 348.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2259.44
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 159745666) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(C)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4c(O)cccc4F)c(C)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(Oc3ccn(C)c3)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(C)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is NCZZHGYZPWCMCM-FJXDANESSA-N. The full InChI is InChI=1S/C32H29ClFN5O3.C31H38FN7O2.C30H29ClFN7O2.C29H35F2N5O3/c1-5-27(41)38-15-19(3)39(16-18(38)2)31-25-14-26(33)28(24-13-21(40)12-20-8-6-7-9-23(20)24)29(34)30(25)35-32(36-31)42-22-10-11-37(4)17-22;1-8-25(40)38-16-21(5)39(17-20(38)4)30-22-14-19(3)27(26-18(2)10-11-24-23(26)15-33-36-24)28(32)29(22)34-31(35-30)41-13-9-12-37(6)7;1-6-24(40)38-13-18(4)39(14-17(38)3)29-20-11-22(31)26(25-16(2)7-8-23-21(25)12-33-36-23)27(32)28(20)34-30(35-29)41-19-9-10-37(5)15-19;1-7-23(38)35-15-19(4)36(16-18(35)3)28-20-14-17(2)24(25-21(30)10-8-11-22(25)37)26(31)27(20)32-29(33-28)39-13-9-12-34(5)6/h5-14,17-19,40H,1,15-16H2,2-4H3;8,10-11,14-15,20-21H,1,9,12-13,16-17H2,2-7H3,(H,33,36);6-12,15,17-18H,1,13-14H2,2-5H3,(H,33,36);7-8,10-11,14,18-19,37H,1,9,12-13,15-16H2,2-6H3/t18-,19+;20-,21+;17-,18+;18-,19+/m1111/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-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-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2259.44 g/mol, XLogP of 22.11, 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-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-6-methyl-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159745666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).