7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one

C47H44Cl2F4N8O5 — CID 165405839

About 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one

7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one (PubChem CID 165405839) has the molecular formula C47H44Cl2F4N8O5 and a molecular weight of 947.82 g/mol. Its IUPAC name is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one
• PubChem CID: 165405839
• Molecular Formula: C47H44Cl2F4N8O5
• Molecular Weight: 947.82 g/mol
• Exact Mass: 946.27
• IUPAC Name: 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one
• SMILES: COc1ccc(CNc2ncncc2[C@@H](C)NCCOc2c(Cl)c(-c3nc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)cc(C)c3C(F)(F)F)c(F)c3nc(Cl)[nH]c(=O)c23)cc1
• InChI: InChI=1S/C47H44Cl2F4N8O5/c1-26-20-35(61(23-29-8-14-32(64-4)15-9-29)24-30-10-16-33(65-5)17-11-30)58-41(38(26)47(51,52)53)36-39(48)43(37-42(40(36)50)59-46(49)60-45(37)62)66-19-18-55-27(2)34-22-54-25-57-44(34)56-21-28-6-12-31(63-3)13-7-28/h6-17,20,22,25,27,55H,18-19,21,23-24H2,1-5H3,(H,54,56,57)(H,59,60,62)/t27-/m1/s1
• InChIKey: GNCAYYHUPKGMGU-HHHXNRCGSA-N
• XLogP: 10.12
• TPSA: 148.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.82
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one?

The IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one (CID 165405839) is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one.

What is the SMILES notation for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one?

The canonical SMILES for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one is COc1ccc(CNc2ncncc2[C@@H](C)NCCOc2c(Cl)c(-c3nc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)cc(C)c3C(F)(F)F)c(F)c3nc(Cl)[nH]c(=O)c23)cc1.

What is the InChIKey of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one?

The InChIKey is GNCAYYHUPKGMGU-HHHXNRCGSA-N. The full InChI is InChI=1S/C47H44Cl2F4N8O5/c1-26-20-35(61(23-29-8-14-32(64-4)15-9-29)24-30-10-16-33(65-5)17-11-30)58-41(38(26)47(51,52)53)36-39(48)43(37-42(40(36)50)59-46(49)60-45(37)62)66-19-18-55-27(2)34-22-54-25-57-44(34)56-21-28-6-12-31(63-3)13-7-28/h6-17,20,22,25,27,55H,18-19,21,23-24H2,1-5H3,(H,54,56,57)(H,59,60,62)/t27-/m1/s1.

What are the key properties of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one?

7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one has a molecular weight of 947.82 g/mol, XLogP of 10.12, 18 rotatable bonds, 3 hydrogen bond donors, and 12 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]-2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 165405839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).