tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate

C43H53F3N6O4S — CID 170704236

About tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 170704236) has the molecular formula C43H53F3N6O4S and a molecular weight of 807.00 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
• PubChem CID: 170704236
• Molecular Formula: C43H53F3N6O4S
• Molecular Weight: 807.00 g/mol
• Exact Mass: 806.38
• IUPAC Name: tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(SC)nc(N(C)[C@@H]5CCN(C(=O)OC(C)(C)C)C5)c4CC3C)n2)cc1
• InChI: InChI=1S/C43H53F3N6O4S/c1-26-20-34-35(47-40(57-9)49-39(34)50(6)30-18-19-51(25-30)41(53)56-42(3,4)5)22-33(26)38-37(43(44,45)46)27(2)21-36(48-38)52(23-28-10-14-31(54-7)15-11-28)24-29-12-16-32(55-8)17-13-29/h10-17,21,26,30,33H,18-20,22-25H2,1-9H3/t26?,30-,33?/m1/s1
• InChIKey: HQSFHHCXQBGWRQ-SRCXMTRWSA-N
• XLogP: 9.11
• TPSA: 93.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.00
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate (CID 170704236) is tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(SC)nc(N(C)[C@@H]5CCN(C(=O)OC(C)(C)C)C5)c4CC3C)n2)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The InChIKey is HQSFHHCXQBGWRQ-SRCXMTRWSA-N. The full InChI is InChI=1S/C43H53F3N6O4S/c1-26-20-34-35(47-40(57-9)49-39(34)50(6)30-18-19-51(25-30)41(53)56-42(3,4)5)22-33(26)38-37(43(44,45)46)27(2)21-36(48-38)52(23-28-10-14-31(54-7)15-11-28)24-29-12-16-32(55-8)17-13-29/h10-17,21,26,30,33H,18-20,22-25H2,1-9H3/t26?,30-,33?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 807.00 g/mol, XLogP of 9.11, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170704236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).