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

C15H24N5O4Re- — CID 178107227

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

ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium (PubChem CID 178107227) has the molecular formula C15H24N5O4Re- and a molecular weight of 524.60 g/mol. Its IUPAC name is ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium.

Molecular Properties

• Compound Name: ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium
• PubChem CID: 178107227
• Molecular Formula: C15H24N5O4Re-
• Molecular Weight: 524.60 g/mol
• Exact Mass: 525.14
• IUPAC Name: ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium
• SMILES: CC.Cc1nc(N2CCC[C@](C)(O)C2)c2c(OC(O)O)n[n-]c2n1.[Re]
• InChI: InChI=1S/C13H18N5O4.C2H6.Re/c1-7-14-9-8(11(17-16-9)22-12(19)20)10(15-7)18-5-3-4-13(2,21)6-18;1-2;/h12,19-21H,3-6H2,1-2H3;1-2H3;/q-1;;/t13-;;/m0../s1
• InChIKey: QRJCFDCGCZEVPN-GXKRWWSZSA-N
• XLogP: 0.31
• TPSA: 125.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-6-methylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium?

The IUPAC name of ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium (CID 178107227) is ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium.

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

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

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

The InChIKey is QRJCFDCGCZEVPN-GXKRWWSZSA-N. The full InChI is InChI=1S/C13H18N5O4.C2H6.Re/c1-7-14-9-8(11(17-16-9)22-12(19)20)10(15-7)18-5-3-4-13(2,21)6-18;1-2;/h12,19-21H,3-6H2,1-2H3;1-2H3;/q-1;;/t13-;;/m0../s1.

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

ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium has a molecular weight of 524.60 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium is sourced from PubChem (CID 178107227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).