tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate

C47H55ClF3N7O6 — CID 146625110

About tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146625110) has the molecular formula C47H55ClF3N7O6 and a molecular weight of 906.45 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 146625110
• Molecular Formula: C47H55ClF3N7O6
• Molecular Weight: 906.45 g/mol
• Exact Mass: 905.39
• IUPAC Name: tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CCO[C@@H]1C[C@@H](COc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)ccc4C(F)(F)F)cc3n2)N(C)C1
• InChI: InChI=1S/C47H55ClF3N7O6/c1-8-62-35-23-32(55(5)28-35)29-63-44-52-40-25-36(39(48)24-37(40)43(54-44)56-19-21-57(22-20-56)45(59)64-46(2,3)4)42-38(47(49,50)51)17-18-41(53-42)58(26-30-9-13-33(60-6)14-10-30)27-31-11-15-34(61-7)16-12-31/h9-18,24-25,32,35H,8,19-23,26-29H2,1-7H3/t32-,35+/m0/s1
• InChIKey: MCXHNQKGMCNRSV-HJIQQCSTSA-N
• XLogP: 9.13
• TPSA: 114.85 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.45
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate (CID 146625110) is tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate is CCO[C@@H]1C[C@@H](COc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)ccc4C(F)(F)F)cc3n2)N(C)C1.

What is the InChIKey of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is MCXHNQKGMCNRSV-HJIQQCSTSA-N. The full InChI is InChI=1S/C47H55ClF3N7O6/c1-8-62-35-23-32(55(5)28-35)29-63-44-52-40-25-36(39(48)24-37(40)43(54-44)56-19-21-57(22-20-56)45(59)64-46(2,3)4)42-38(47(49,50)51)17-18-41(53-42)58(26-30-9-13-33(60-6)14-10-30)27-31-11-15-34(61-7)16-12-31/h9-18,24-25,32,35H,8,19-23,26-29H2,1-7H3/t32-,35+/m0/s1.

What are the key properties of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 906.45 g/mol, XLogP of 9.13, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146625110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).