4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine

C37H42ClN9O4S — CID 86647072

IUPAC4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc([C@@H](C)N4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(Cl)nc3)n2)cc1
InChIInChI=1S/C37H42ClN9O4S/c1-25(45-16-18-47(19-17-45)52(5,48)49)29-20-33(35(40-21-29)43-30-10-15-34(38)39-22-30)36-41-26(2)42-37(44-36)46(23-27-6-11-31(50-3)12-7-27)24-28-8-13-32(51-4)14-9-28/h6-15,20-22,25H,16-19,23-24H2,1-5H3,(H,40,43)/t25-/m1/s1
InChIKeyMNOBCZPKHPCQQI-RUZDIDTESA-N
MW744.32 g/mol
LogP5.90
Rot. Bonds13

About 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine

4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 86647072) has the molecular formula C37H42ClN9O4S and a molecular weight of 744.32 g/mol. Its IUPAC name is 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID86647072
Molecular FormulaC37H42ClN9O4S
Molecular Weight744.32 g/mol
Exact Mass743.28
IUPAC Name4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc([C@@H](C)N4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(Cl)nc3)n2)cc1
InChIInChI=1S/C37H42ClN9O4S/c1-25(45-16-18-47(19-17-45)52(5,48)49)29-20-33(35(40-21-29)43-30-10-15-34(38)39-22-30)36-41-26(2)42-37(44-36)46(23-27-6-11-31(50-3)12-7-27)24-28-8-13-32(51-4)14-9-28/h6-15,20-22,25H,16-19,23-24H2,1-5H3,(H,40,43)/t25-/m1/s1
InChIKeyMNOBCZPKHPCQQI-RUZDIDTESA-N
XLogP5.90
TPSA138.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.32
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 86647072) is 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc([C@@H](C)N4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(Cl)nc3)n2)cc1.
What is the InChIKey of 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is MNOBCZPKHPCQQI-RUZDIDTESA-N. The full InChI is InChI=1S/C37H42ClN9O4S/c1-25(45-16-18-47(19-17-45)52(5,48)49)29-20-33(35(40-21-29)43-30-10-15-34(38)39-22-30)36-41-26(2)42-37(44-36)46(23-27-6-11-31(50-3)12-7-27)24-28-8-13-32(51-4)14-9-28/h6-15,20-22,25H,16-19,23-24H2,1-5H3,(H,40,43)/t25-/m1/s1.
What are the key properties of 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 744.32 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 86647072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).