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

C37H42N8O4 — CID 59548254

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

1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol (PubChem CID 59548254) has the molecular formula C37H42N8O4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol
• PubChem CID: 59548254
• Molecular Formula: C37H42N8O4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.33
• IUPAC Name: 1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCC(O)CC4)cnc3Nc3ccc(OC)nc3)n2)cc1
• InChI: InChI=1S/C37H42N8O4/c1-25-40-36(43-37(41-25)45(23-26-5-10-31(47-2)11-6-26)24-27-7-12-32(48-3)13-8-27)33-19-28(22-44-17-15-30(46)16-18-44)20-39-35(33)42-29-9-14-34(49-4)38-21-29/h5-14,19-21,30,46H,15-18,22-24H2,1-4H3,(H,39,42)
• InChIKey: HHDPYRCRCBZPQR-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol?

The IUPAC name of 1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol (CID 59548254) is 1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol.

What is the SMILES notation for 1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol?

The canonical SMILES for 1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCC(O)CC4)cnc3Nc3ccc(OC)nc3)n2)cc1.

What is the InChIKey of 1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol?

The InChIKey is HHDPYRCRCBZPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N8O4/c1-25-40-36(43-37(41-25)45(23-26-5-10-31(47-2)11-6-26)24-27-7-12-32(48-3)13-8-27)33-19-28(22-44-17-15-30(46)16-18-44)20-39-35(33)42-29-9-14-34(49-4)38-21-29/h5-14,19-21,30,46H,15-18,22-24H2,1-4H3,(H,39,42).

What are the key properties of 1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol?

1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol has a molecular weight of 662.80 g/mol, XLogP of 5.57, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]piperidin-4-ol is sourced from PubChem (CID 59548254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).