2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one

C22H30F3N5O3S — CID 139369813

About 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one

2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139369813) has the molecular formula C22H30F3N5O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 139369813
• Molecular Formula: C22H30F3N5O3S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.20
• IUPAC Name: 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)n(C)c2n1
• InChI: InChI=1S/C22H30F3N5O3S/c1-14(10-22(23,24)25)17(31)29-9-8-21(33,20(12-29)6-4-5-7-20)13-30-18(32)15-11-26-19(34-3)27-16(15)28(30)2/h11,14,33H,4-10,12-13H2,1-3H3/t14-,21?/m1/s1
• InChIKey: YVDQRHHTBFDUIN-CKAQCJTGSA-N
• XLogP: 2.96
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (CID 139369813) is 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one is CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)n(C)c2n1.

What is the InChIKey of 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is YVDQRHHTBFDUIN-CKAQCJTGSA-N. The full InChI is InChI=1S/C22H30F3N5O3S/c1-14(10-22(23,24)25)17(31)29-9-8-21(33,20(12-29)6-4-5-7-20)13-30-18(32)15-11-26-19(34-3)27-16(15)28(30)2/h11,14,33H,4-10,12-13H2,1-3H3/t14-,21?/m1/s1.

What are the key properties of 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?

2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 501.58 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139369813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).