N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C27H33N9O2 — CID 155106563

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155106563) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155106563
• Molecular Formula: C27H33N9O2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(-n3nc(C)c4cc(C)ccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H33N9O2/c1-8-25(37)30-20-14-21(24(38-7)15-23(20)35(6)12-11-34(4)5)31-26-28-16-29-27(32-26)36-22-10-9-17(2)13-19(22)18(3)33-36/h8-10,13-16H,1,11-12H2,2-7H3,(H,30,37)(H,28,29,31,32)
• InChIKey: SOBSWLDVMIUUNQ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155106563) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(-n3nc(C)c4cc(C)ccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is SOBSWLDVMIUUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-8-25(37)30-20-14-21(24(38-7)15-23(20)35(6)12-11-34(4)5)31-26-28-16-29-27(32-26)36-22-10-9-17(2)13-19(22)18(3)33-36/h8-10,13-16H,1,11-12H2,2-7H3,(H,30,37)(H,28,29,31,32).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 515.62 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155106563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).