bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C126H130Cl4F6N22O10 — CID 158958225

About bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158958225) has the molecular formula C126H130Cl4F6N22O10 and a molecular weight of 2368.37 g/mol. Its IUPAC name is bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158958225
• Molecular Formula: C126H130Cl4F6N22O10
• Molecular Weight: 2368.37 g/mol
• Exact Mass: 2364.90
• IUPAC Name: bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-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(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCCN3CCC(C)(F)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(Oc3cc[nH]c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C35H38ClF2N5O3.2C32H34ClFN6O2.C27H24ClF2N5O3/c1-5-29(45)42-18-22(3)43(19-21(42)2)33-27-17-28(36)30(26-16-24(44)15-23-9-6-7-10-25(23)26)31(37)32(27)39-34(40-33)46-14-8-12-41-13-11-35(4,38)20-41;2*1-6-27(42)39-14-19(3)40(15-18(39)2)31-25-13-26(33)28(24-12-22(41)11-20-9-7-8-10-23(20)24)29(34)30(25)35-32(36-31)38-16-21(17-38)37(4)5;1-4-21(37)34-12-15(3)35(13-14(34)2)26-17-10-18(28)22(23-19(29)6-5-7-20(23)36)24(30)25(17)32-27(33-26)38-16-8-9-31-11-16/h5-7,9-10,15-17,21-22,44H,1,8,11-14,18-20H2,2-4H3;2*6-13,18-19,21,41H,1,14-17H2,2-5H3;4-11,14-15,31,36H,1,12-13H2,2-3H3/t21-,22+,35?;2*18-,19+;14-,15+/m1111/s1
• InChIKey: JMHABHKBGSAHRH-PQKFYSAOSA-N
• XLogP: 23.05
• TPSA: 328.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2368.37
LogP ≤ 5	23.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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 bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 158958225) is bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-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(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCCN3CCC(C)(F)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(Oc3cc[nH]c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is JMHABHKBGSAHRH-PQKFYSAOSA-N. The full InChI is InChI=1S/C35H38ClF2N5O3.2C32H34ClFN6O2.C27H24ClF2N5O3/c1-5-29(45)42-18-22(3)43(19-21(42)2)33-27-17-28(36)30(26-16-24(44)15-23-9-6-7-10-25(23)26)31(37)32(27)39-34(40-33)46-14-8-12-41-13-11-35(4,38)20-41;2*1-6-27(42)39-14-19(3)40(15-18(39)2)31-25-13-26(33)28(24-12-22(41)11-20-9-7-8-10-23(20)24)29(34)30(25)35-32(36-31)38-16-21(17-38)37(4)5;1-4-21(37)34-12-15(3)35(13-14(34)2)26-17-10-18(28)22(23-19(29)6-5-7-20(23)36)24(30)25(17)32-27(33-26)38-16-8-9-31-11-16/h5-7,9-10,15-17,21-22,44H,1,8,11-14,18-20H2,2-4H3;2*6-13,18-19,21,41H,1,14-17H2,2-5H3;4-11,14-15,31,36H,1,12-13H2,2-3H3/t21-,22+,35?;2*18-,19+;14-,15+/m1111/s1.

What are the key properties of bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2368.37 g/mol, XLogP of 23.05, 23 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158958225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).