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

C37H42ClN9O4S — CID 87068327

IUPAC4-[2-[(6-chloro-3-pyridinyl)amino]-5-[2-(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(CCN4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(Cl)nc3)n2)cc1
InChIInChI=1S/C37H42ClN9O4S/c1-26-41-36(44-37(42-26)46(24-27-5-10-31(50-2)11-6-27)25-28-7-12-32(51-3)13-8-28)33-21-29(15-16-45-17-19-47(20-18-45)52(4,48)49)22-40-35(33)43-30-9-14-34(38)39-23-30/h5-14,21-23H,15-20,24-25H2,1-4H3,(H,40,43)
InChIKeyHNKVSBPYDQZJNI-UHFFFAOYSA-N
MW744.32 g/mol
LogP5.38
Rot. Bonds14

About 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[2-(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-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 87068327) 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-[2-(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-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID87068327
Molecular FormulaC37H42ClN9O4S
Molecular Weight744.32 g/mol
Exact Mass743.28
IUPAC Name4-[2-[(6-chloro-3-pyridinyl)amino]-5-[2-(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(CCN4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(Cl)nc3)n2)cc1
InChIInChI=1S/C37H42ClN9O4S/c1-26-41-36(44-37(42-26)46(24-27-5-10-31(50-2)11-6-27)25-28-7-12-32(51-3)13-8-28)33-21-29(15-16-45-17-19-47(20-18-45)52(4,48)49)22-40-35(33)43-30-9-14-34(38)39-23-30/h5-14,21-23H,15-20,24-25H2,1-4H3,(H,40,43)
InChIKeyHNKVSBPYDQZJNI-UHFFFAOYSA-N
XLogP5.38
TPSA138.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.32
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[2-(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-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 87068327) is 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[2-(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-[2-(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-[2-(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(CCN4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(Cl)nc3)n2)cc1.
What is the InChIKey of 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is HNKVSBPYDQZJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN9O4S/c1-26-41-36(44-37(42-26)46(24-27-5-10-31(50-2)11-6-27)25-28-7-12-32(51-3)13-8-28)33-21-29(15-16-45-17-19-47(20-18-45)52(4,48)49)22-40-35(33)43-30-9-14-34(38)39-23-30/h5-14,21-23H,15-20,24-25H2,1-4H3,(H,40,43).
What are the key properties of 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[2-(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-[2-(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 5.38, 14 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-[2-(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 87068327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).