4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

C40H42N8O6S — CID 66612014

IUPAC4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(O)c4ccc(S(=O)(=O)N(C)C)cc4)cnc3Nc3ccc(OC)nc3)n2)cc1
InChIInChI=1S/C40H42N8O6S/c1-26-43-39(46-40(44-26)48(24-27-7-14-32(52-4)15-8-27)25-28-9-16-33(53-5)17-10-28)35-21-30(22-42-38(35)45-31-13-20-36(54-6)41-23-31)37(49)29-11-18-34(19-12-29)55(50,51)47(2)3/h7-23,37,49H,24-25H2,1-6H3,(H,42,45)
InChIKeyBOONWLXVJAPOSM-UHFFFAOYSA-N
MW762.89 g/mol
LogP5.95
Rot. Bonds15

About 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 66612014) has the molecular formula C40H42N8O6S and a molecular weight of 762.89 g/mol. Its IUPAC name is 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID66612014
Molecular FormulaC40H42N8O6S
Molecular Weight762.89 g/mol
Exact Mass762.29
IUPAC Name4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(O)c4ccc(S(=O)(=O)N(C)C)cc4)cnc3Nc3ccc(OC)nc3)n2)cc1
InChIInChI=1S/C40H42N8O6S/c1-26-43-39(46-40(44-26)48(24-27-7-14-32(52-4)15-8-27)25-28-9-16-33(53-5)17-10-28)35-21-30(22-42-38(35)45-31-13-20-36(54-6)41-23-31)37(49)29-11-18-34(19-12-29)55(50,51)47(2)3/h7-23,37,49H,24-25H2,1-6H3,(H,42,45)
InChIKeyBOONWLXVJAPOSM-UHFFFAOYSA-N
XLogP5.95
TPSA165.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.89
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 66612014) is 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(O)c4ccc(S(=O)(=O)N(C)C)cc4)cnc3Nc3ccc(OC)nc3)n2)cc1.
What is the InChIKey of 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is BOONWLXVJAPOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N8O6S/c1-26-43-39(46-40(44-26)48(24-27-7-14-32(52-4)15-8-27)25-28-9-16-33(53-5)17-10-28)35-21-30(22-42-38(35)45-31-13-20-36(54-6)41-23-31)37(49)29-11-18-34(19-12-29)55(50,51)47(2)3/h7-23,37,49H,24-25H2,1-6H3,(H,42,45).
What are the key properties of 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 762.89 g/mol, XLogP of 5.95, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 66612014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).