N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C35H37N9O2 — CID 25195368

About N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 25195368) has the molecular formula C35H37N9O2 and a molecular weight of 615.74 g/mol. Its IUPAC name is N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 25195368
• Molecular Formula: C35H37N9O2
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.31
• IUPAC Name: N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: COc1ccc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)cc1
• InChI: InChI=1S/C35H37N9O2/c1-24-6-11-28(39-34(45)26-9-7-25(8-10-26)22-44-19-17-43(2)18-20-44)21-31(24)41-32-30(5-4-16-36-32)33-37-23-38-35(42-33)40-27-12-14-29(46-3)15-13-27/h4-16,21,23H,17-20,22H2,1-3H3,(H,36,41)(H,39,45)(H,37,38,40,42)
• InChIKey: GYWHBDTXHKFFLF-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 120.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 25195368) is N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is COc1ccc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)cc1.

What is the InChIKey of N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The InChIKey is GYWHBDTXHKFFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N9O2/c1-24-6-11-28(39-34(45)26-9-7-25(8-10-26)22-44-19-17-43(2)18-20-44)21-31(24)41-32-30(5-4-16-36-32)33-37-23-38-35(42-33)40-27-12-14-29(46-3)15-13-27/h4-16,21,23H,17-20,22H2,1-3H3,(H,36,41)(H,39,45)(H,37,38,40,42).

What are the key properties of N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 615.74 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 25195368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).