ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol

C16H27N5O4 — CID 178105546

About ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol

ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol (PubChem CID 178105546) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol.

Molecular Properties

• Compound Name: ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
• PubChem CID: 178105546
• Molecular Formula: C16H27N5O4
• Molecular Weight: 353.42 g/mol
• Exact Mass: 353.21
• IUPAC Name: ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
• SMILES: CC.Cc1nc(N2CCC[C@](C)(O)C2)c2c(OC(O)O)nn(C)c2n1
• InChI: InChI=1S/C14H21N5O4.C2H6/c1-8-15-10-9(12(17-18(10)3)23-13(20)21)11(16-8)19-6-4-5-14(2,22)7-19;1-2/h13,20-22H,4-7H2,1-3H3;1-2H3/t14-;/m0./s1
• InChIKey: BWZIECBZJVQWKG-UQKRIMTDSA-N
• XLogP: 0.70
• TPSA: 116.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.42
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
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 ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?

The IUPAC name of ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol (CID 178105546) is ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol.

What is the SMILES notation for ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?

The canonical SMILES for ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol is CC.Cc1nc(N2CCC[C@](C)(O)C2)c2c(OC(O)O)nn(C)c2n1.

What is the InChIKey of ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?

The InChIKey is BWZIECBZJVQWKG-UQKRIMTDSA-N. The full InChI is InChI=1S/C14H21N5O4.C2H6/c1-8-15-10-9(12(17-18(10)3)23-13(20)21)11(16-8)19-6-4-5-14(2,22)7-19;1-2/h13,20-22H,4-7H2,1-3H3;1-2H3/t14-;/m0./s1.

What are the key properties of ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?

ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol has a molecular weight of 353.42 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol is sourced from PubChem (CID 178105546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).