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

C43H51F4N5O4S — CID 146389392

IUPACtert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(C3Cc4nc(SC)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)c2F)cc1
InChIInChI=1S/C43H51F4N5O4S/c1-26-21-33-35(48-40(57-8)49-39(33)52-20-19-50(23-27(52)2)41(53)56-42(3,4)5)22-32(26)37-34(43(45,46)47)17-18-36(38(37)44)51(24-28-9-13-30(54-6)14-10-28)25-29-11-15-31(55-7)16-12-29/h9-18,26-27,32H,19-25H2,1-8H3/t26?,27-,32?/m0/s1
InChIKeyRCWAREAYHNHZHT-FWZTVYMJSA-N
MW809.97 g/mol
LogP9.54
Rot. Bonds10

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

tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146389392) has the molecular formula C43H51F4N5O4S and a molecular weight of 809.97 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146389392
Molecular FormulaC43H51F4N5O4S
Molecular Weight809.97 g/mol
Exact Mass809.36
IUPAC Nametert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(C3Cc4nc(SC)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)c2F)cc1
InChIInChI=1S/C43H51F4N5O4S/c1-26-21-33-35(48-40(57-8)49-39(33)52-20-19-50(23-27(52)2)41(53)56-42(3,4)5)22-32(26)37-34(43(45,46)47)17-18-36(38(37)44)51(24-28-9-13-30(54-6)14-10-28)25-29-11-15-31(55-7)16-12-29/h9-18,26-27,32H,19-25H2,1-8H3/t26?,27-,32?/m0/s1
InChIKeyRCWAREAYHNHZHT-FWZTVYMJSA-N
XLogP9.54
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.97
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146389392) is tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-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-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(C3Cc4nc(SC)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)c2F)cc1.
What is the InChIKey of tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is RCWAREAYHNHZHT-FWZTVYMJSA-N. The full InChI is InChI=1S/C43H51F4N5O4S/c1-26-21-33-35(48-40(57-8)49-39(33)52-20-19-50(23-27(52)2)41(53)56-42(3,4)5)22-32(26)37-34(43(45,46)47)17-18-36(38(37)44)51(24-28-9-13-30(54-6)14-10-28)25-29-11-15-31(55-7)16-12-29/h9-18,26-27,32H,19-25H2,1-8H3/t26?,27-,32?/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 809.97 g/mol, XLogP of 9.54, 10 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-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146389392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).