6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C31H40N8O3 — CID 67170356

About 6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 67170356) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is 6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 67170356
• Molecular Formula: C31H40N8O3
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.32
• IUPAC Name: 6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCOCC)CC4)cc3)nc2n1-c1cccc(C(C)(C)CO)n1
• InChI: InChI=1S/C31H40N8O3/c1-5-14-38-29(41)25-21-32-30(35-28(25)39(38)27-9-7-8-26(34-27)31(3,4)22-40)33-23-10-12-24(13-11-23)37-17-15-36(16-18-37)19-20-42-6-2/h5,7-13,21,40H,1,6,14-20,22H2,2-4H3,(H,32,33,35)
• InChIKey: GKGYVKNEEBLBPL-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 113.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 67170356) is 6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCOCC)CC4)cc3)nc2n1-c1cccc(C(C)(C)CO)n1.

What is the InChIKey of 6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is GKGYVKNEEBLBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O3/c1-5-14-38-29(41)25-21-32-30(35-28(25)39(38)27-9-7-8-26(34-27)31(3,4)22-40)33-23-10-12-24(13-11-23)37-17-15-36(16-18-37)19-20-42-6-2/h5,7-13,21,40H,1,6,14-20,22H2,2-4H3,(H,32,33,35).

What are the key properties of 6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 572.71 g/mol, XLogP of 3.34, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 67170356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).