[5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol

C22H31Cl2N5O4 — CID 142586973

About [5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol

[5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol (PubChem CID 142586973) has the molecular formula C22H31Cl2N5O4 and a molecular weight of 500.43 g/mol. Its IUPAC name is [5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol.

Molecular Properties

• Compound Name: [5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol
• PubChem CID: 142586973
• Molecular Formula: C22H31Cl2N5O4
• Molecular Weight: 500.43 g/mol
• Exact Mass: 499.18
• IUPAC Name: [5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol
• SMILES: CC.CC(C)(O)O.OCC1CCC(n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)O1
• InChI: InChI=1S/C17H17Cl2N5O2.C3H8O2.C2H6/c18-13-4-2-1-3-10(13)7-20-15-12-8-21-24(16(12)23-17(19)22-15)14-6-5-11(9-25)26-14;1-3(2,4)5;1-2/h1-4,8,11,14,25H,5-7,9H2,(H,20,22,23);4-5H,1-2H3;1-2H3
• InChIKey: BVXHLUDXLHPZMS-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 125.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol?

The IUPAC name of [5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol (CID 142586973) is [5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol.

What is the SMILES notation for [5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol?

The canonical SMILES for [5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol is CC.CC(C)(O)O.OCC1CCC(n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)O1.

What is the InChIKey of [5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol?

The InChIKey is BVXHLUDXLHPZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O2.C3H8O2.C2H6/c18-13-4-2-1-3-10(13)7-20-15-12-8-21-24(16(12)23-17(19)22-15)14-6-5-11(9-25)26-14;1-3(2,4)5;1-2/h1-4,8,11,14,25H,5-7,9H2,(H,20,22,23);4-5H,1-2H3;1-2H3.

What are the key properties of [5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol?

[5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol has a molecular weight of 500.43 g/mol, XLogP of 4.15, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol is sourced from PubChem (CID 142586973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).