1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine

C29H39N9O2 — CID 138649035

About 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine (PubChem CID 138649035) has the molecular formula C29H39N9O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine
• PubChem CID: 138649035
• Molecular Formula: C29H39N9O2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.32
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine
• SMILES: C=CCNc1cc(Nc2nccc(-c3cnc4nc(OC)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H39N9O2/c1-9-11-30-22-16-23(26(39-7)17-24(22)37(6)14-13-36(4)5)34-28-31-12-10-21(33-28)20-15-25-27(32-18-20)35-29(40-8)38(25)19(2)3/h9-10,12,15-19,30H,1,11,13-14H2,2-8H3,(H,31,33,34)
• InChIKey: WFIHYDBPVKEEOW-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 105.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine?

The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine (CID 138649035) is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine.

What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine?

The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine is C=CCNc1cc(Nc2nccc(-c3cnc4nc(OC)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine?

The InChIKey is WFIHYDBPVKEEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O2/c1-9-11-30-22-16-23(26(39-7)17-24(22)37(6)14-13-36(4)5)34-28-31-12-10-21(33-28)20-15-25-27(32-18-20)35-29(40-8)38(25)19(2)3/h9-10,12,15-19,30H,1,11,13-14H2,2-8H3,(H,31,33,34).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine?

1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine has a molecular weight of 545.69 g/mol, XLogP of 4.83, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]-1-N-methyl-2-N-prop-2-enylbenzene-1,2,4-triamine is sourced from PubChem (CID 138649035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).