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

C25H32N8O3 — CID 145343661

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

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]but-2-enamide (PubChem CID 145343661) has the molecular formula C25H32N8O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]but-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
• PubChem CID: 145343661
• Molecular Formula: C25H32N8O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.26
• IUPAC Name: (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
• SMILES: C/C=C\C(=O)Nc1cc(Nc2ncnc(Nc3cccc(O)c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C25H32N8O3/c1-6-8-23(35)29-19-14-20(22(36-5)15-21(19)33(4)12-11-32(2)3)30-25-27-16-26-24(31-25)28-17-9-7-10-18(34)13-17/h6-10,13-16,34H,11-12H2,1-5H3,(H,29,35)(H2,26,27,28,30,31)/b8-6-
• InChIKey: WWOIFPLJMKAJIU-VURMDHGXSA-N
• XLogP: 3.59
• TPSA: 127.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
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 (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?

The IUPAC name of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]but-2-enamide (CID 145343661) is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]but-2-enamide.

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

The canonical SMILES for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]but-2-enamide is C/C=C\C(=O)Nc1cc(Nc2ncnc(Nc3cccc(O)c3)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is WWOIFPLJMKAJIU-VURMDHGXSA-N. The full InChI is InChI=1S/C25H32N8O3/c1-6-8-23(35)29-19-14-20(22(36-5)15-21(19)33(4)12-11-32(2)3)30-25-27-16-26-24(31-25)28-17-9-7-10-18(34)13-17/h6-10,13-16,34H,11-12H2,1-5H3,(H,29,35)(H2,26,27,28,30,31)/b8-6-.

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

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]but-2-enamide has a molecular weight of 492.58 g/mol, XLogP of 3.59, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 145343661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).