6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

C26H30N8O2 — CID 138536418

About 6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536418) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138536418
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: 6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CCn1c(=O)c2cnc(Nc3ccc4c(CN(C)C)c[nH]c4c3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C26H30N8O2/c1-6-33-24(35)19-14-28-25(29-17-10-11-18-16(15-32(4)5)13-27-20(18)12-17)31-23(19)34(33)22-9-7-8-21(30-22)26(2,3)36/h7-14,27,36H,6,15H2,1-5H3,(H,28,29,31)
• InChIKey: ZJSJLMAXFIZYFG-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 116.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 138536418) is 6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3ccc4c(CN(C)C)c[nH]c4c3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is ZJSJLMAXFIZYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-6-33-24(35)19-14-28-25(29-17-10-11-18-16(15-32(4)5)13-27-20(18)12-17)31-23(19)34(33)22-9-7-8-21(30-22)26(2,3)36/h7-14,27,36H,6,15H2,1-5H3,(H,28,29,31).

What are the key properties of 6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 486.58 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).