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

C44H56FN5O6S — CID 146389367

IUPACtert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(C3Cc4nc(S(C)(=O)=O)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)c2F)cc1
InChIInChI=1S/C44H56FN5O6S/c1-27-22-38(49(25-31-11-15-33(54-8)16-12-31)26-32-13-17-34(55-9)18-14-32)40(45)39(30(27)4)35-23-37-36(21-28(35)2)41(47-42(46-37)57(10,52)53)50-20-19-48(24-29(50)3)43(51)56-44(5,6)7/h11-18,22,28-29,35H,19-21,23-26H2,1-10H3/t28?,29-,35?/m0/s1
InChIKeyMJWMCKRWCNJLNG-YAVRMBJYSA-N
MW802.03 g/mol
LogP7.82
Rot. Bonds10

About tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-methylsulfonyl-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-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146389367) has the molecular formula C44H56FN5O6S and a molecular weight of 802.03 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-methylsulfonyl-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-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146389367
Molecular FormulaC44H56FN5O6S
Molecular Weight802.03 g/mol
Exact Mass801.39
IUPAC Nametert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(C3Cc4nc(S(C)(=O)=O)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)c2F)cc1
InChIInChI=1S/C44H56FN5O6S/c1-27-22-38(49(25-31-11-15-33(54-8)16-12-31)26-32-13-17-34(55-9)18-14-32)40(45)39(30(27)4)35-23-37-36(21-28(35)2)41(47-42(46-37)57(10,52)53)50-20-19-48(24-29(50)3)43(51)56-44(5,6)7/h11-18,22,28-29,35H,19-21,23-26H2,1-10H3/t28?,29-,35?/m0/s1
InChIKeyMJWMCKRWCNJLNG-YAVRMBJYSA-N
XLogP7.82
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.03
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146389367) is tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(C3Cc4nc(S(C)(=O)=O)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-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is MJWMCKRWCNJLNG-YAVRMBJYSA-N. The full InChI is InChI=1S/C44H56FN5O6S/c1-27-22-38(49(25-31-11-15-33(54-8)16-12-31)26-32-13-17-34(55-9)18-14-32)40(45)39(30(27)4)35-23-37-36(21-28(35)2)41(47-42(46-37)57(10,52)53)50-20-19-48(24-29(50)3)43(51)56-44(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-methylsulfonyl-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-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 802.03 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 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-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146389367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).