1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

C30H37N9O — CID 166973164

About 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 166973164) has the molecular formula C30H37N9O and a molecular weight of 539.69 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 166973164
• Molecular Formula: C30H37N9O
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.31
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(N2CC(C)(C)c3ncc(-c4ccccc4)cc32)n1
• InChI: InChI=1S/C30H37N9O/c1-30(2)18-39(25-14-21(17-32-27(25)30)20-10-8-7-9-11-20)29-34-19-33-28(36-29)35-23-15-22(31)24(16-26(23)40-6)38(5)13-12-37(3)4/h7-11,14-17,19H,12-13,18,31H2,1-6H3,(H,33,34,35,36)
• InChIKey: SJXCNPMKXLUEHC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 108.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 166973164) is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(N2CC(C)(C)c3ncc(-c4ccccc4)cc32)n1.

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is SJXCNPMKXLUEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O/c1-30(2)18-39(25-14-21(17-32-27(25)30)20-10-8-7-9-11-20)29-34-19-33-28(36-29)35-23-15-22(31)24(16-26(23)40-6)38(5)13-12-37(3)4/h7-11,14-17,19H,12-13,18,31H2,1-6H3,(H,33,34,35,36).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 539.69 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 166973164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).