[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]carbamic acid

C37H42N10O6S — CID 66611019

About [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]carbamic acid

[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]carbamic acid (PubChem CID 66611019) has the molecular formula C37H42N10O6S and a molecular weight of 754.87 g/mol. Its IUPAC name is [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]carbamic acid.

Molecular Properties

• Compound Name: [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]carbamic acid
• PubChem CID: 66611019
• Molecular Formula: C37H42N10O6S
• Molecular Weight: 754.87 g/mol
• Exact Mass: 754.30
• IUPAC Name: [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]carbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(NC(=O)O)nc3)n2)cc1
• InChI: InChI=1S/C37H42N10O6S/c1-25-40-35(44-36(41-25)46(23-26-5-10-30(52-2)11-6-26)24-27-7-12-31(53-3)13-8-27)32-19-28(22-45-15-17-47(18-16-45)54(4,50)51)20-39-34(32)42-29-9-14-33(38-21-29)43-37(48)49/h5-14,19-21H,15-18,22-24H2,1-4H3,(H,38,43)(H,39,42)(H,48,49)
• InChIKey: TYHPXFQELIUSCJ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 188.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.87
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [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]carbamic acid?

The IUPAC name of [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]carbamic acid (CID 66611019) is [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]carbamic acid.

What is the SMILES notation for [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]carbamic acid?

The canonical SMILES for [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]carbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(S(C)(=O)=O)CC4)cnc3Nc3ccc(NC(=O)O)nc3)n2)cc1.

What is the InChIKey of [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]carbamic acid?

The InChIKey is TYHPXFQELIUSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N10O6S/c1-25-40-35(44-36(41-25)46(23-26-5-10-30(52-2)11-6-26)24-27-7-12-31(53-3)13-8-27)32-19-28(22-45-15-17-47(18-16-45)54(4,50)51)20-39-34(32)42-29-9-14-33(38-21-29)43-37(48)49/h5-14,19-21H,15-18,22-24H2,1-4H3,(H,38,43)(H,39,42)(H,48,49).

What are the key properties of [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]carbamic acid?

[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]carbamic acid has a molecular weight of 754.87 g/mol, XLogP of 4.77, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [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]carbamic acid is sourced from PubChem (CID 66611019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).