7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one

C37H33BrClF3N6O4S — CID 165405917

About 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one

7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one (PubChem CID 165405917) has the molecular formula C37H33BrClF3N6O4S and a molecular weight of 830.13 g/mol. Its IUPAC name is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one
• PubChem CID: 165405917
• Molecular Formula: C37H33BrClF3N6O4S
• Molecular Weight: 830.13 g/mol
• Exact Mass: 828.11
• IUPAC Name: 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4nc[nH]c(=O)c4c(OCCNCc4scnc4Br)c3Cl)n2)cc1
• InChI: InChI=1S/C37H33BrClF3N6O4S/c1-21-14-29(48(17-22-4-8-24(50-2)9-5-22)18-23-6-10-25(51-3)11-7-23)47-33(31(21)37(40,41)42)26-15-27-30(36(49)45-19-44-27)34(32(26)39)52-13-12-43-16-28-35(38)46-20-53-28/h4-11,14-15,19-20,43H,12-13,16-18H2,1-3H3,(H,44,45,49)
• InChIKey: HNZMSTDDNDPEQU-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.13
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one?

The IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one (CID 165405917) is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one.

What is the SMILES notation for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one?

The canonical SMILES for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4nc[nH]c(=O)c4c(OCCNCc4scnc4Br)c3Cl)n2)cc1.

What is the InChIKey of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one?

The InChIKey is HNZMSTDDNDPEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BrClF3N6O4S/c1-21-14-29(48(17-22-4-8-24(50-2)9-5-22)18-23-6-10-25(51-3)11-7-23)47-33(31(21)37(40,41)42)26-15-27-30(36(49)45-19-44-27)34(32(26)39)52-13-12-43-16-28-35(38)46-20-53-28/h4-11,14-15,19-20,43H,12-13,16-18H2,1-3H3,(H,44,45,49).

What are the key properties of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one?

7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one has a molecular weight of 830.13 g/mol, XLogP of 8.58, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-[(4-bromo-1,3-thiazol-5-yl)methylamino]ethoxy]-6-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 165405917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).