N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide

C27H33ClN8O3 — CID 167100815

About N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide

N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide (PubChem CID 167100815) has the molecular formula C27H33ClN8O3 and a molecular weight of 553.07 g/mol. Its IUPAC name is N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide
• PubChem CID: 167100815
• Molecular Formula: C27H33ClN8O3
• Molecular Weight: 553.07 g/mol
• Exact Mass: 552.24
• IUPAC Name: N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide
• SMILES: COc1cc2c(-c3ncnc(Nc4cc(NC(C)=O)c(N(C)CCN(C)C)cc4OC)n3)cn(C)c2cc1Cl
• InChI: InChI=1S/C27H33ClN8O3/c1-16(37)31-20-12-21(25(39-7)13-23(20)35(4)9-8-34(2)3)32-27-30-15-29-26(33-27)18-14-36(5)22-11-19(28)24(38-6)10-17(18)22/h10-15H,8-9H2,1-7H3,(H,31,37)(H,29,30,32,33)
• InChIKey: FUAGIFAILVTIAR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.07
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide?

The IUPAC name of N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide (CID 167100815) is N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide.

What is the SMILES notation for N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide?

The canonical SMILES for N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide is COc1cc2c(-c3ncnc(Nc4cc(NC(C)=O)c(N(C)CCN(C)C)cc4OC)n3)cn(C)c2cc1Cl.

What is the InChIKey of N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide?

The InChIKey is FUAGIFAILVTIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN8O3/c1-16(37)31-20-12-21(25(39-7)13-23(20)35(4)9-8-34(2)3)32-27-30-15-29-26(33-27)18-14-36(5)22-11-19(28)24(38-6)10-17(18)22/h10-15H,8-9H2,1-7H3,(H,31,37)(H,29,30,32,33).

What are the key properties of N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide?

N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide has a molecular weight of 553.07 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 167100815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).