2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen

C23H25N5O3 — CID 145491773

About 2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen

2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen (PubChem CID 145491773) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen
• PubChem CID: 145491773
• Molecular Formula: C23H25N5O3
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.20
• IUPAC Name: 2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cc(C(=O)COCN(C)C)ncn3)cc12.[H][H]
• InChI: InChI=1S/C23H23N5O3.H2/c1-28(2)14-31-12-21(29)20-9-19(26-13-27-20)15-8-17-18(11-25-23(17)24-10-15)16-6-4-5-7-22(16)30-3;/h4-11,13H,12,14H2,1-3H3,(H,24,25);1H
• InChIKey: RCWBJNZOGHDVNP-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen?

The IUPAC name of 2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen (CID 145491773) is 2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen.

What is the SMILES notation for 2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen?

The canonical SMILES for 2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen is COc1ccccc1-c1c[nH]c2ncc(-c3cc(C(=O)COCN(C)C)ncn3)cc12.[H][H].

What is the InChIKey of 2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen?

The InChIKey is RCWBJNZOGHDVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3.H2/c1-28(2)14-31-12-21(29)20-9-19(26-13-27-20)15-8-17-18(11-25-23(17)24-10-15)16-6-4-5-7-22(16)30-3;/h4-11,13H,12,14H2,1-3H3,(H,24,25);1H.

What are the key properties of 2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen?

2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen has a molecular weight of 419.49 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(dimethylamino)methoxy]-1-[6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 145491773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).