3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C18H25N7O3 — CID 166614281

About 3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 166614281) has the molecular formula C18H25N7O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 166614281
• Molecular Formula: C18H25N7O3
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.20
• IUPAC Name: 3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CC(C)CN1C(=O)N(CCO)C(=O)C12CCN(c1ncnc3[nH]ncc13)CC2
• InChI: InChI=1S/C18H25N7O3/c1-12(2)10-25-17(28)24(7-8-26)16(27)18(25)3-5-23(6-4-18)15-13-9-21-22-14(13)19-11-20-15/h9,11-12,26H,3-8,10H2,1-2H3,(H,19,20,21,22)
• InChIKey: ULSQXJQHOMCKBP-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 118.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 166614281) is 3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)CN1C(=O)N(CCO)C(=O)C12CCN(c1ncnc3[nH]ncc13)CC2.

What is the InChIKey of 3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is ULSQXJQHOMCKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3/c1-12(2)10-25-17(28)24(7-8-26)16(27)18(25)3-5-23(6-4-18)15-13-9-21-22-14(13)19-11-20-15/h9,11-12,26H,3-8,10H2,1-2H3,(H,19,20,21,22).

What are the key properties of 3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 387.44 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxyethyl)-1-(2-methylpropyl)-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 166614281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).