tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate

C46H53ClF3N7O6 — CID 146625046

About tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(hydroxymethyl)-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-[[5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146625046) has the molecular formula C46H53ClF3N7O6 and a molecular weight of 892.42 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(hydroxymethyl)-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-[[5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 146625046
• Molecular Formula: C46H53ClF3N7O6
• Molecular Weight: 892.42 g/mol
• Exact Mass: 891.37
• IUPAC Name: tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(-c3cc4nc(OCC5CCC(CO)N5C)nc(N5CCN(C(=O)OC(C)(C)C)CC5)c4cc3Cl)n2)cc1
• InChI: InChI=1S/C46H53ClF3N7O6/c1-45(2,3)63-44(59)56-21-19-55(20-22-56)42-36-23-38(47)35(24-39(36)51-43(53-42)62-28-32-12-11-31(27-58)54(32)4)41-37(46(48,49)50)17-18-40(52-41)57(25-29-7-13-33(60-5)14-8-29)26-30-9-15-34(61-6)16-10-30/h7-10,13-18,23-24,31-32,58H,11-12,19-22,25-28H2,1-6H3
• InChIKey: AKDLHGZMCVBPLU-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 125.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.42
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
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-[[5-(hydroxymethyl)-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-[[5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate (CID 146625046) is tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(hydroxymethyl)-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-[[5-(hydroxymethyl)-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-[[5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(-c3cc4nc(OCC5CCC(CO)N5C)nc(N5CCN(C(=O)OC(C)(C)C)CC5)c4cc3Cl)n2)cc1.

What is the InChIKey of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is AKDLHGZMCVBPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClF3N7O6/c1-45(2,3)63-44(59)56-21-19-55(20-22-56)42-36-23-38(47)35(24-39(36)51-43(53-42)62-28-32-12-11-31(27-58)54(32)4)41-37(46(48,49)50)17-18-40(52-41)57(25-29-7-13-33(60-5)14-8-29)26-30-9-15-34(61-6)16-10-30/h7-10,13-18,23-24,31-32,58H,11-12,19-22,25-28H2,1-6H3.

What are the key properties of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(hydroxymethyl)-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-[[5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 892.42 g/mol, XLogP of 8.48, 13 rotatable bonds, 1 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-[[5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146625046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).