tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate

C41H50N10O6S — CID 66611381

IUPACtert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(NC(=O)OC(C)(C)C)nc3)n2)cc1
InChIInChI=1S/C41H50N10O6S/c1-28-44-38(48-39(45-28)50(26-29-8-13-33(55-5)14-9-29)27-30-10-15-34(56-6)16-11-30)35-22-31(25-49-18-20-51(21-19-49)58(7,53)54)23-43-37(35)46-32-12-17-36(42-24-32)47-40(52)57-41(2,3)4/h8-17,22-24H,18-21,25-27H2,1-7H3,(H,43,46)(H,42,47,52)
InChIKeyBCYATJVJTVKICN-UHFFFAOYSA-N
MW810.98 g/mol
LogP6.03
Rot. Bonds14

About tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate (PubChem CID 66611381) has the molecular formula C41H50N10O6S and a molecular weight of 810.98 g/mol. Its IUPAC name is tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate
PubChem CID66611381
Molecular FormulaC41H50N10O6S
Molecular Weight810.98 g/mol
Exact Mass810.36
IUPAC Nametert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(NC(=O)OC(C)(C)C)nc3)n2)cc1
InChIInChI=1S/C41H50N10O6S/c1-28-44-38(48-39(45-28)50(26-29-8-13-33(55-5)14-9-29)27-30-10-15-34(56-6)16-11-30)35-22-31(25-49-18-20-51(21-19-49)58(7,53)54)23-43-37(35)46-32-12-17-36(42-24-32)47-40(52)57-41(2,3)4/h8-17,22-24H,18-21,25-27H2,1-7H3,(H,43,46)(H,42,47,52)
InChIKeyBCYATJVJTVKICN-UHFFFAOYSA-N
XLogP6.03
TPSA177.13 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.98
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate (CID 66611381) is tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(NC(=O)OC(C)(C)C)nc3)n2)cc1.
What is the InChIKey of tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate?
The InChIKey is BCYATJVJTVKICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N10O6S/c1-28-44-38(48-39(45-28)50(26-29-8-13-33(55-5)14-9-29)27-30-10-15-34(56-6)16-11-30)35-22-31(25-49-18-20-51(21-19-49)58(7,53)54)23-43-37(35)46-32-12-17-36(42-24-32)47-40(52)57-41(2,3)4/h8-17,22-24H,18-21,25-27H2,1-7H3,(H,43,46)(H,42,47,52).
What are the key properties of tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate?
tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate has a molecular weight of 810.98 g/mol, XLogP of 6.03, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 66611381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).