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

C23H31N7O — CID 160686627

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

2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 160686627) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-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]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one
• PubChem CID: 160686627
• Molecular Formula: C23H31N7O
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.26
• IUPAC Name: 2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one
• SMILES: CNc1cc(C2=NCc3nc(N4CCC5(CC[C@@H](C)[C@H]5N)CC4)n(C)c(=O)c32)ccn1
• InChI: InChI=1S/C23H31N7O/c1-14-4-6-23(20(14)24)7-10-30(11-8-23)22-28-16-13-27-19(18(16)21(31)29(22)3)15-5-9-26-17(12-15)25-2/h5,9,12,14,20H,4,6-8,10-11,13,24H2,1-3H3,(H,25,26)/t14-,20-/m1/s1
• InChIKey: ZWVVBRAOUILBHA-JLTOFOAXSA-N
• XLogP: 1.91
• TPSA: 101.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-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]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one (CID 160686627) is 2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-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]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-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]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one is CNc1cc(C2=NCc3nc(N4CCC5(CC[C@@H](C)[C@H]5N)CC4)n(C)c(=O)c32)ccn1.

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

The InChIKey is ZWVVBRAOUILBHA-JLTOFOAXSA-N. The full InChI is InChI=1S/C23H31N7O/c1-14-4-6-23(20(14)24)7-10-30(11-8-23)22-28-16-13-27-19(18(16)21(31)29(22)3)15-5-9-26-17(12-15)25-2/h5,9,12,14,20H,4,6-8,10-11,13,24H2,1-3H3,(H,25,26)/t14-,20-/m1/s1.

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

2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 421.55 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 160686627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).