1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol

C28H38N8O2 — CID 143570948

About 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol

1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol (PubChem CID 143570948) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol.

Molecular Properties

• Compound Name: 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol
• PubChem CID: 143570948
• Molecular Formula: C28H38N8O2
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.31
• IUPAC Name: 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol
• SMILES: CCCN1C(O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N1c1cccc(C(C)(C)CO)n1
• InChI: InChI=1S/C28H38N8O2/c1-5-13-35-26(38)22-18-29-27(30-20-9-11-21(12-10-20)34-16-14-33(4)15-17-34)32-25(22)36(35)24-8-6-7-23(31-24)28(2,3)19-37/h6-12,18,26,37-38H,5,13-17,19H2,1-4H3,(H,29,30,32)
• InChIKey: WOMWKGKGIKSWPG-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 104.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol?

The IUPAC name of 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol (CID 143570948) is 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol.

What is the SMILES notation for 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol?

The canonical SMILES for 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol is CCCN1C(O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N1c1cccc(C(C)(C)CO)n1.

What is the InChIKey of 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol?

The InChIKey is WOMWKGKGIKSWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O2/c1-5-13-35-26(38)22-18-29-27(30-20-9-11-21(12-10-20)34-16-14-33(4)15-17-34)32-25(22)36(35)24-8-6-7-23(31-24)28(2,3)19-37/h6-12,18,26,37-38H,5,13-17,19H2,1-4H3,(H,29,30,32).

What are the key properties of 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol?

1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol has a molecular weight of 518.67 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol is sourced from PubChem (CID 143570948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).