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

C30H29ClN8O2 — CID 66612096

About 5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine

5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine (PubChem CID 66612096) has the molecular formula C30H29ClN8O2 and a molecular weight of 569.07 g/mol. Its IUPAC name is 5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine.

Molecular Properties

• Compound Name: 5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine
• PubChem CID: 66612096
• Molecular Formula: C30H29ClN8O2
• Molecular Weight: 569.07 g/mol
• Exact Mass: 568.21
• IUPAC Name: 5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(Cl)cnc3Nc3ccc(N)nc3)n2)cc1
• InChI: InChI=1S/C30H29ClN8O2/c1-19-35-29(26-14-22(31)15-34-28(26)37-23-8-13-27(32)33-16-23)38-30(36-19)39(17-20-4-9-24(40-2)10-5-20)18-21-6-11-25(41-3)12-7-21/h4-16H,17-18H2,1-3H3,(H2,32,33)(H,34,37)
• InChIKey: ABESVQCEFJDWPP-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 124.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.07
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine?

The IUPAC name of 5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine (CID 66612096) is 5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine.

What is the SMILES notation for 5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine?

The canonical SMILES for 5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(Cl)cnc3Nc3ccc(N)nc3)n2)cc1.

What is the InChIKey of 5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine?

The InChIKey is ABESVQCEFJDWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN8O2/c1-19-35-29(26-14-22(31)15-34-28(26)37-23-8-13-27(32)33-16-23)38-30(36-19)39(17-20-4-9-24(40-2)10-5-20)18-21-6-11-25(41-3)12-7-21/h4-16H,17-18H2,1-3H3,(H2,32,33)(H,34,37).

What are the key properties of 5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine?

5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine has a molecular weight of 569.07 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-chloro-2-pyridinyl]pyridine-2,5-diamine is sourced from PubChem (CID 66612096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).