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]acetamide

C38H44N10O5S — CID 66611488

IUPACN-[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]acetamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(NC(C)=O)nc3)n2)cc1
InChIInChI=1S/C38H44N10O5S/c1-26-41-37(45-38(42-26)47(24-28-6-11-32(52-3)12-7-28)25-29-8-13-33(53-4)14-9-29)34-20-30(23-46-16-18-48(19-17-46)54(5,50)51)21-40-36(34)44-31-10-15-35(39-22-31)43-27(2)49/h6-15,20-22H,16-19,23-25H2,1-5H3,(H,40,44)(H,39,43,49)
InChIKeyKGSWBGFXIYHWPR-UHFFFAOYSA-N
MW752.90 g/mol
LogP4.64
Rot. Bonds14

About 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]acetamide

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]acetamide (PubChem CID 66611488) has the molecular formula C38H44N10O5S and a molecular weight of 752.90 g/mol. Its IUPAC name is 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]acetamide.

Molecular Properties

Compound NameN-[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]acetamide
PubChem CID66611488
Molecular FormulaC38H44N10O5S
Molecular Weight752.90 g/mol
Exact Mass752.32
IUPAC NameN-[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]acetamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(NC(C)=O)nc3)n2)cc1
InChIInChI=1S/C38H44N10O5S/c1-26-41-37(45-38(42-26)47(24-28-6-11-32(52-3)12-7-28)25-29-8-13-33(53-4)14-9-29)34-20-30(23-46-16-18-48(19-17-46)54(5,50)51)21-40-36(34)44-31-10-15-35(39-22-31)43-27(2)49/h6-15,20-22H,16-19,23-25H2,1-5H3,(H,40,44)(H,39,43,49)
InChIKeyKGSWBGFXIYHWPR-UHFFFAOYSA-N
XLogP4.64
TPSA167.90 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.90
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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]acetamide 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 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]acetamide?
The IUPAC name of 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]acetamide (CID 66611488) is 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]acetamide.
What is the SMILES notation for 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]acetamide?
The canonical SMILES for 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]acetamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(NC(C)=O)nc3)n2)cc1.
What is the InChIKey of 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]acetamide?
The InChIKey is KGSWBGFXIYHWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N10O5S/c1-26-41-37(45-38(42-26)47(24-28-6-11-32(52-3)12-7-28)25-29-8-13-33(53-4)14-9-29)34-20-30(23-46-16-18-48(19-17-46)54(5,50)51)21-40-36(34)44-31-10-15-35(39-22-31)43-27(2)49/h6-15,20-22H,16-19,23-25H2,1-5H3,(H,40,44)(H,39,43,49).
What are the key properties of 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]acetamide?
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]acetamide has a molecular weight of 752.90 g/mol, XLogP of 4.64, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetamide is sourced from PubChem (CID 66611488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).