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

C26H32ClN7O3 — CID 118585431

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

N-[5-[[4-(3-chloro-5-methoxy-4-methylphenyl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118585431) has the molecular formula C26H32ClN7O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is N-[5-[[4-(3-chloro-5-methoxy-4-methylphenyl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(3-chloro-5-methoxy-4-methylphenyl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118585431
• Molecular Formula: C26H32ClN7O3
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[5-[[4-(3-chloro-5-methoxy-4-methylphenyl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(-c3cc(Cl)c(C)c(OC)c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H32ClN7O3/c1-8-24(35)30-19-13-20(23(37-7)14-21(19)34(5)10-9-33(3)4)31-26-29-15-28-25(32-26)17-11-18(27)16(2)22(12-17)36-6/h8,11-15H,1,9-10H2,2-7H3,(H,30,35)(H,28,29,31,32)
• InChIKey: YNFQGEMJCUSFKM-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[[4-(3-chloro-5-methoxy-4-methylphenyl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 118585431) is N-[5-[[4-(3-chloro-5-methoxy-4-methylphenyl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[4-(3-chloro-5-methoxy-4-methylphenyl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(-c3cc(Cl)c(C)c(OC)c3)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is YNFQGEMJCUSFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O3/c1-8-24(35)30-19-13-20(23(37-7)14-21(19)34(5)10-9-33(3)4)31-26-29-15-28-25(32-26)17-11-18(27)16(2)22(12-17)36-6/h8,11-15H,1,9-10H2,2-7H3,(H,30,35)(H,28,29,31,32).

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

N-[5-[[4-(3-chloro-5-methoxy-4-methylphenyl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 526.04 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(3-chloro-5-methoxy-4-methylphenyl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118585431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).