6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C29H38N8O5 — CID 167514010

About 6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167514010) has the molecular formula C29H38N8O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is 6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 167514010
• Molecular Formula: C29H38N8O5
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.30
• IUPAC Name: 6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(OCCO)c3)nc2n1-c1cc(=O)cc(C(C)(C)O)[nH]1
• InChI: InChI=1S/C29H38N8O5/c1-18(2)36-27(40)21-17-30-28(33-26(21)37(36)25-16-20(39)15-24(32-25)29(3,4)41)31-19-6-7-22(23(14-19)42-13-12-38)35-10-8-34(5)9-11-35/h6-7,14-18,38,41H,8-13H2,1-5H3,(H,32,39)(H,30,31,33)
• InChIKey: GSHUJUYWOXYNQY-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 153.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 167514010) is 6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(OCCO)c3)nc2n1-c1cc(=O)cc(C(C)(C)O)[nH]1.

What is the InChIKey of 6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is GSHUJUYWOXYNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O5/c1-18(2)36-27(40)21-17-30-28(33-26(21)37(36)25-16-20(39)15-24(32-25)29(3,4)41)31-19-6-7-22(23(14-19)42-13-12-38)35-10-8-34(5)9-11-35/h6-7,14-18,38,41H,8-13H2,1-5H3,(H,32,39)(H,30,31,33).

What are the key properties of 6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 578.67 g/mol, XLogP of 1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167514010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).