4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine

C24H28N8O — CID 126667286

About 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine

4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 126667286) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine
• PubChem CID: 126667286
• Molecular Formula: C24H28N8O
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.24
• IUPAC Name: 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine
• SMILES: COc1cc(N2CC(N(C)C)C2)c(N)cc1Nc1nccc(-c2cn(C)c3cccnc23)n1
• InChI: InChI=1S/C24H28N8O/c1-30(2)15-12-32(13-15)21-11-22(33-4)19(10-17(21)25)29-24-27-9-7-18(28-24)16-14-31(3)20-6-5-8-26-23(16)20/h5-11,14-15H,12-13,25H2,1-4H3,(H,27,28,29)
• InChIKey: BMZRLIXEHGFZLO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 97.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.11
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 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine?

The IUPAC name of 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine (CID 126667286) is 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine.

What is the SMILES notation for 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine?

The canonical SMILES for 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine is COc1cc(N2CC(N(C)C)C2)c(N)cc1Nc1nccc(-c2cn(C)c3cccnc23)n1.

What is the InChIKey of 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine?

The InChIKey is BMZRLIXEHGFZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-30(2)15-12-32(13-15)21-11-22(33-4)19(10-17(21)25)29-24-27-9-7-18(28-24)16-14-31(3)20-6-5-8-26-23(16)20/h5-11,14-15H,12-13,25H2,1-4H3,(H,27,28,29).

What are the key properties of 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine?

4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 444.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 126667286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).