2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one

C92H112F5N21O5 — CID 158646386

About 2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-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-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 158646386) has the molecular formula C92H112F5N21O5 and a molecular weight of 1687.04 g/mol. Its IUPAC name is 2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-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-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
• PubChem CID: 158646386
• Molecular Formula: C92H112F5N21O5
• Molecular Weight: 1687.04 g/mol
• Exact Mass: 1685.91
• IUPAC Name: 2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
• SMILES: COc1ccc(C2=NCc3nc(N4CCC5(CC[C@@H](C)[C@H]5N)CC4)n(C)c(=O)c32)cn1.C[C@@H]1CCC2(CCN(c3nc4c(c(=O)n3C)C(c3cc(F)cc(F)c3)=NC4)CC2)[C@@H]1N.C[C@@H]1CCC2(CCN(c3nc4c(c(=O)n3C)C(c3cc(F)ccc3F)=NC4)CC2)[C@@H]1N.C[C@@H]1CCC2(CCN(c3nc4c(c(=O)n3C)C(c3ccccc3F)=NC4)CC2)[C@@H]1N
• InChI: InChI=1S/2C23H27F2N5O.C23H28FN5O.C23H30N6O2/c1-13-3-4-23(20(13)26)5-7-30(8-6-23)22-28-17-12-27-19(18(17)21(31)29(22)2)14-9-15(24)11-16(25)10-14;1-13-5-6-23(20(13)26)7-9-30(10-8-23)22-28-17-12-27-19(18(17)21(31)29(22)2)15-11-14(24)3-4-16(15)25;1-14-7-8-23(20(14)25)9-11-29(12-10-23)22-27-17-13-26-19(18(17)21(30)28(22)2)15-5-3-4-6-16(15)24;1-14-6-7-23(20(14)24)8-10-29(11-9-23)22-27-16-13-26-19(18(16)21(30)28(22)2)15-4-5-17(31-3)25-12-15/h9-11,13,20H,3-8,12,26H2,1-2H3;3-4,11,13,20H,5-10,12,26H2,1-2H3;3-6,14,20H,7-13,25H2,1-2H3;4-5,12,14,20H,6-11,13,24H2,1-3H3/t2*13-,20-;2*14-,20-/m1111/s1
• InChIKey: IBAFVSBWFVGPOK-KBFOHKRDSA-N
• XLogP: 10.00
• TPSA: 328.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 9
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.04
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-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-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one (CID 158646386) is 2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-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-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-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-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one is COc1ccc(C2=NCc3nc(N4CCC5(CC[C@@H](C)[C@H]5N)CC4)n(C)c(=O)c32)cn1.C[C@@H]1CCC2(CCN(c3nc4c(c(=O)n3C)C(c3cc(F)cc(F)c3)=NC4)CC2)[C@@H]1N.C[C@@H]1CCC2(CCN(c3nc4c(c(=O)n3C)C(c3cc(F)ccc3F)=NC4)CC2)[C@@H]1N.C[C@@H]1CCC2(CCN(c3nc4c(c(=O)n3C)C(c3ccccc3F)=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-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one?

The InChIKey is IBAFVSBWFVGPOK-KBFOHKRDSA-N. The full InChI is InChI=1S/2C23H27F2N5O.C23H28FN5O.C23H30N6O2/c1-13-3-4-23(20(13)26)5-7-30(8-6-23)22-28-17-12-27-19(18(17)21(31)29(22)2)14-9-15(24)11-16(25)10-14;1-13-5-6-23(20(13)26)7-9-30(10-8-23)22-28-17-12-27-19(18(17)21(31)29(22)2)15-11-14(24)3-4-16(15)25;1-14-7-8-23(20(14)25)9-11-29(12-10-23)22-27-17-13-26-19(18(17)21(30)28(22)2)15-5-3-4-6-16(15)24;1-14-6-7-23(20(14)24)8-10-29(11-9-23)22-27-16-13-26-19(18(16)21(30)28(22)2)15-4-5-17(31-3)25-12-15/h9-11,13,20H,3-8,12,26H2,1-2H3;3-4,11,13,20H,5-10,12,26H2,1-2H3;3-6,14,20H,7-13,25H2,1-2H3;4-5,12,14,20H,6-11,13,24H2,1-3H3/t2*13-,20-;2*14-,20-/m1111/s1.

What are the key properties of 2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-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-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 1687.04 g/mol, XLogP of 10.00, 9 rotatable bonds, 4 hydrogen bond donors, and 26 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-(2,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(2-fluorophenyl)-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-(6-methoxy-3-pyridinyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 158646386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).