1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine

C29H37N7O2 — CID 122697849

About 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine (PubChem CID 122697849) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 122697849
• Molecular Formula: C29H37N7O2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.30
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CC(OC)CC3)n1
• InChI: InChI=1S/C29H37N7O2/c1-34(2)14-15-35(3)26-17-27(38-5)23(16-21(26)30)33-29-31-13-12-22(32-29)28-20-8-6-7-9-24(20)36-18-19(37-4)10-11-25(28)36/h6-9,12-13,16-17,19H,10-11,14-15,18,30H2,1-5H3,(H,31,32,33)
• InChIKey: RAFSDALVUHHKLR-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine (CID 122697849) is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine.

What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?

The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CC(OC)CC3)n1.

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is RAFSDALVUHHKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-34(2)14-15-35(3)26-17-27(38-5)23(16-21(26)30)33-29-31-13-12-22(32-29)28-20-8-6-7-9-24(20)36-18-19(37-4)10-11-25(28)36/h6-9,12-13,16-17,19H,10-11,14-15,18,30H2,1-5H3,(H,31,32,33).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?

1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 515.66 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 122697849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).