tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate

C17H25IN6O3 — CID 156525174

About tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate (PubChem CID 156525174) has the molecular formula C17H25IN6O3 and a molecular weight of 488.33 g/mol. Its IUPAC name is tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 156525174
• Molecular Formula: C17H25IN6O3
• Molecular Weight: 488.33 g/mol
• Exact Mass: 488.10
• IUPAC Name: tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate
• SMILES: Cn1c(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc2n[nH]c(I)c2c1=O
• InChI: InChI=1S/C17H25IN6O3/c1-16(2,3)27-15(26)20-17(4)6-8-24(9-7-17)14-19-12-10(11(18)21-22-12)13(25)23(14)5/h6-9H2,1-5H3,(H,20,26)(H,21,22)
• InChIKey: RCRUKKPUIRDNEE-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.33
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate (CID 156525174) is tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate is Cn1c(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc2n[nH]c(I)c2c1=O.

What is the InChIKey of tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate?

The InChIKey is RCRUKKPUIRDNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IN6O3/c1-16(2,3)27-15(26)20-17(4)6-8-24(9-7-17)14-19-12-10(11(18)21-22-12)13(25)23(14)5/h6-9H2,1-5H3,(H,20,26)(H,21,22).

What are the key properties of tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate has a molecular weight of 488.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 156525174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).