1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol

C28H32Cl2F2N6O — CID 145314782

About 1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol

1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol (PubChem CID 145314782) has the molecular formula C28H32Cl2F2N6O and a molecular weight of 577.51 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol
• PubChem CID: 145314782
• Molecular Formula: C28H32Cl2F2N6O
• Molecular Weight: 577.51 g/mol
• Exact Mass: 576.20
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol
• SMILES: C=CC(O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(Cl)ccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C28H32Cl2F2N6O/c1-6-23(39)37-11-16(3)38(12-15(37)2)27-20-10-21(30)24(19-9-17(29)7-8-22(19)31)25(32)26(20)33-28(34-27)36-13-18(14-36)35(4)5/h6-10,15-16,18,23,39H,1,11-14H2,2-5H3/t15-,16+,23?/m1/s1
• InChIKey: OYKPVYXNNGHAQE-YMOPUJOUSA-N
• XLogP: 5.04
• TPSA: 58.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol (CID 145314782) is 1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol is C=CC(O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(Cl)ccc4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol?

The InChIKey is OYKPVYXNNGHAQE-YMOPUJOUSA-N. The full InChI is InChI=1S/C28H32Cl2F2N6O/c1-6-23(39)37-11-16(3)38(12-15(37)2)27-20-10-21(30)24(19-9-17(29)7-8-22(19)31)25(32)26(20)33-28(34-27)36-13-18(14-36)35(4)5/h6-10,15-16,18,23,39H,1,11-14H2,2-5H3/t15-,16+,23?/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol?

1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol has a molecular weight of 577.51 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-7-(5-chloro-2-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 145314782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).