N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

C29H33N7O3 — CID 118585469

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118585469) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 118585469
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(-c3ccc4ccc(OC)cc4c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H33N7O3/c1-7-27(37)32-23-16-24(26(39-6)17-25(23)36(4)13-12-35(2)3)33-29-31-18-30-28(34-29)20-9-8-19-10-11-22(38-5)15-21(19)14-20/h7-11,14-18H,1,12-13H2,2-6H3,(H,32,37)(H,30,31,33,34)
• InChIKey: UCKRXRDOKPZGAS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.57
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-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (CID 118585469) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(-c3ccc4ccc(OC)cc4c3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is UCKRXRDOKPZGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-7-27(37)32-23-16-24(26(39-6)17-25(23)36(4)13-12-35(2)3)33-29-31-18-30-28(34-29)20-9-8-19-10-11-22(38-5)15-21(19)14-20/h7-11,14-18H,1,12-13H2,2-6H3,(H,32,37)(H,30,31,33,34).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 527.63 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118585469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).