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

C44H56FN5O4S — CID 146389366

IUPACtert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(C3Cc4nc(SC)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)c2F)cc1
InChIInChI=1S/C44H56FN5O4S/c1-27-22-38(49(25-31-11-15-33(52-8)16-12-31)26-32-13-17-34(53-9)18-14-32)40(45)39(30(27)4)35-23-37-36(21-28(35)2)41(47-42(46-37)55-10)50-20-19-48(24-29(50)3)43(51)54-44(5,6)7/h11-18,22,28-29,35H,19-21,23-26H2,1-10H3/t28?,29-,35?/m0/s1
InChIKeyVKJHWCZCHSQBTI-YAVRMBJYSA-N
MW770.03 g/mol
LogP9.14
Rot. Bonds10

About tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-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-5,6-dimethylphenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146389366) has the molecular formula C44H56FN5O4S and a molecular weight of 770.03 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-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-5,6-dimethylphenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146389366
Molecular FormulaC44H56FN5O4S
Molecular Weight770.03 g/mol
Exact Mass769.40
IUPAC Nametert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(C3Cc4nc(SC)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)c2F)cc1
InChIInChI=1S/C44H56FN5O4S/c1-27-22-38(49(25-31-11-15-33(52-8)16-12-31)26-32-13-17-34(53-9)18-14-32)40(45)39(30(27)4)35-23-37-36(21-28(35)2)41(47-42(46-37)55-10)50-20-19-48(24-29(50)3)43(51)54-44(5,6)7/h11-18,22,28-29,35H,19-21,23-26H2,1-10H3/t28?,29-,35?/m0/s1
InChIKeyVKJHWCZCHSQBTI-YAVRMBJYSA-N
XLogP9.14
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.03
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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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-5,6-dimethylphenyl]-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-5,6-dimethylphenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146389366) is tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-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-5,6-dimethylphenyl]-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-5,6-dimethylphenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)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-5,6-dimethylphenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is VKJHWCZCHSQBTI-YAVRMBJYSA-N. The full InChI is InChI=1S/C44H56FN5O4S/c1-27-22-38(49(25-31-11-15-33(52-8)16-12-31)26-32-13-17-34(53-9)18-14-32)40(45)39(30(27)4)35-23-37-36(21-28(35)2)41(47-42(46-37)55-10)50-20-19-48(24-29(50)3)43(51)54-44(5,6)7/h11-18,22,28-29,35H,19-21,23-26H2,1-10H3/t28?,29-,35?/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-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-5,6-dimethylphenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 770.03 g/mol, XLogP of 9.14, 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-5,6-dimethylphenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146389366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).