2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one

C22H28N6O2 — CID 158152234

About 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 158152234) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
• PubChem CID: 158152234
• Molecular Formula: C22H28N6O2
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.23
• IUPAC Name: 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
• SMILES: C[C@@H]1OCC2(CCN(c3nc4c(c(=O)n3C)C(c3cccc(N)c3)=NC4)CC2)[C@@H]1N
• InChI: InChI=1S/C22H28N6O2/c1-13-19(24)22(12-30-13)6-8-28(9-7-22)21-26-16-11-25-18(17(16)20(29)27(21)2)14-4-3-5-15(23)10-14/h3-5,10,13,19H,6-9,11-12,23-24H2,1-2H3/t13-,19+/m0/s1
• InChIKey: FVGFUYMENYRPIE-ORAYPTAESA-N
• XLogP: 1.05
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one (CID 158152234) is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one is C[C@@H]1OCC2(CCN(c3nc4c(c(=O)n3C)C(c3cccc(N)c3)=NC4)CC2)[C@@H]1N.

What is the InChIKey of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one?

The InChIKey is FVGFUYMENYRPIE-ORAYPTAESA-N. The full InChI is InChI=1S/C22H28N6O2/c1-13-19(24)22(12-30-13)6-8-28(9-7-22)21-26-16-11-25-18(17(16)20(29)27(21)2)14-4-3-5-15(23)10-14/h3-5,10,13,19H,6-9,11-12,23-24H2,1-2H3/t13-,19+/m0/s1.

What are the key properties of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one?

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 408.51 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 158152234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).