2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol

C23H28N8O2S — CID 170724965

About 2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol

2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol (PubChem CID 170724965) has the molecular formula C23H28N8O2S and a molecular weight of 480.60 g/mol. Its IUPAC name is 2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol
• PubChem CID: 170724965
• Molecular Formula: C23H28N8O2S
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.21
• IUPAC Name: 2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol
• SMILES: COc1ccnc(SNc2ccc(-c3nc(NCCN(C)CCO)c4c(C)[nH]nc4n3)cc2)c1
• InChI: InChI=1S/C23H28N8O2S/c1-15-20-22(25-10-11-31(2)12-13-32)26-21(27-23(20)29-28-15)16-4-6-17(7-5-16)30-34-19-14-18(33-3)8-9-24-19/h4-9,14,30,32H,10-13H2,1-3H3,(H2,25,26,27,28,29)
• InChIKey: HCGVAMKDPRJGMC-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 124.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol?

The IUPAC name of 2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol (CID 170724965) is 2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol.

What is the SMILES notation for 2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol?

The canonical SMILES for 2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol is COc1ccnc(SNc2ccc(-c3nc(NCCN(C)CCO)c4c(C)[nH]nc4n3)cc2)c1.

What is the InChIKey of 2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol?

The InChIKey is HCGVAMKDPRJGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2S/c1-15-20-22(25-10-11-31(2)12-13-32)26-21(27-23(20)29-28-15)16-4-6-17(7-5-16)30-34-19-14-18(33-3)8-9-24-19/h4-9,14,30,32H,10-13H2,1-3H3,(H2,25,26,27,28,29).

What are the key properties of 2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol?

2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol has a molecular weight of 480.60 g/mol, XLogP of 3.19, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol is sourced from PubChem (CID 170724965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).