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

C36H47F3N6O3S — CID 146389347

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

tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146389347) has the molecular formula C36H47F3N6O3S and a molecular weight of 700.87 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 146389347
• Molecular Formula: C36H47F3N6O3S
• Molecular Weight: 700.87 g/mol
• Exact Mass: 700.34
• IUPAC Name: tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: COc1ccc(CN(C)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(SC)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)n2)cc1
• InChI: InChI=1S/C36H47F3N6O3S/c1-21-16-27-28(40-33(49-9)42-32(27)45-15-14-44(19-23(45)3)34(46)48-35(4,5)6)18-26(21)31-30(36(37,38)39)22(2)17-29(41-31)43(7)20-24-10-12-25(47-8)13-11-24/h10-13,17,21,23,26H,14-16,18-20H2,1-9H3/t21?,23-,26?/m0/s1
• InChIKey: MGLTTYCKGSRSLU-JEPVQIMHSA-N
• XLogP: 7.53
• TPSA: 83.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.87
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146389347) is tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(C)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(SC)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)n2)cc1.

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

The InChIKey is MGLTTYCKGSRSLU-JEPVQIMHSA-N. The full InChI is InChI=1S/C36H47F3N6O3S/c1-21-16-27-28(40-33(49-9)42-32(27)45-15-14-44(19-23(45)3)34(46)48-35(4,5)6)18-26(21)31-30(36(37,38)39)22(2)17-29(41-31)43(7)20-24-10-12-25(47-8)13-11-24/h10-13,17,21,23,26H,14-16,18-20H2,1-9H3/t21?,23-,26?/m0/s1.

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

tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 700.87 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146389347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).