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

C23H30N6O — CID 158175812

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

2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 158175812) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[(3R,4R)-4-amino-3-methyl-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-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
• PubChem CID: 158175812
• Molecular Formula: C23H30N6O
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.25
• IUPAC Name: 2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
• SMILES: C[C@@H]1CCC2(CCN(c3nc4c(c(=O)n3C)C(c3cccc(N)c3)=NC4)CC2)[C@@H]1N
• InChI: InChI=1S/C23H30N6O/c1-14-6-7-23(20(14)25)8-10-29(11-9-23)22-27-17-13-26-19(18(17)21(30)28(22)2)15-4-3-5-16(24)12-15/h3-5,12,14,20H,6-11,13,24-25H2,1-2H3/t14-,20-/m1/s1
• InChIKey: LUSIRNCPYXYUCZ-JLTOFOAXSA-N
• XLogP: 2.06
• TPSA: 102.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-amino-3-methyl-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-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one (CID 158175812) is 2-[(3R,4R)-4-amino-3-methyl-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-[(3R,4R)-4-amino-3-methyl-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-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one is C[C@@H]1CCC2(CCN(c3nc4c(c(=O)n3C)C(c3cccc(N)c3)=NC4)CC2)[C@@H]1N.

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

The InChIKey is LUSIRNCPYXYUCZ-JLTOFOAXSA-N. The full InChI is InChI=1S/C23H30N6O/c1-14-6-7-23(20(14)25)8-10-29(11-9-23)22-27-17-13-26-19(18(17)21(30)28(22)2)15-4-3-5-16(24)12-15/h3-5,12,14,20H,6-11,13,24-25H2,1-2H3/t14-,20-/m1/s1.

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

2-[(3R,4R)-4-amino-3-methyl-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 406.53 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-amino-3-methyl-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 158175812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).