1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

C29H37N7O — CID 129180300

About 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 129180300) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-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-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 129180300
• Molecular Formula: C29H37N7O
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.31
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CCC3(C)C)n1
• InChI: InChI=1S/C29H37N7O/c1-29(2)12-14-36-23-10-8-7-9-19(23)26(27(29)36)21-11-13-31-28(32-21)33-22-17-20(30)24(18-25(22)37-6)35(5)16-15-34(3)4/h7-11,13,17-18H,12,14-16,30H2,1-6H3,(H,31,32,33)
• InChIKey: MITINMDWINOQPW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 84.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-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-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 129180300) is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-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-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-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-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CCC3(C)C)n1.

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is MITINMDWINOQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O/c1-29(2)12-14-36-23-10-8-7-9-19(23)26(27(29)36)21-11-13-31-28(32-21)33-22-17-20(30)24(18-25(22)37-6)35(5)16-15-34(3)4/h7-11,13,17-18H,12,14-16,30H2,1-6H3,(H,31,32,33).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 499.66 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 129180300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).