6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one

C22H28F3N5O3S — CID 139370171

About 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one

6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one (PubChem CID 139370171) has the molecular formula C22H28F3N5O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 139370171
• Molecular Formula: C22H28F3N5O3S
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.19
• IUPAC Name: 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one
• SMILES: CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)cnc2n1
• InChI: InChI=1S/C22H28F3N5O3S/c1-14(9-22(23,24)25)17(31)29-8-7-21(33,20(11-29)5-3-4-6-20)12-30-13-27-16-15(18(30)32)10-26-19(28-16)34-2/h10,13-14,33H,3-9,11-12H2,1-2H3/t14-,21?/m1/s1
• InChIKey: KNBRDCLMBKUHMX-CKAQCJTGSA-N
• XLogP: 3.02
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?

The IUPAC name of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one (CID 139370171) is 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one.

What is the SMILES notation for 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?

The canonical SMILES for 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one is CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)cnc2n1.

What is the InChIKey of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?

The InChIKey is KNBRDCLMBKUHMX-CKAQCJTGSA-N. The full InChI is InChI=1S/C22H28F3N5O3S/c1-14(9-22(23,24)25)17(31)29-8-7-21(33,20(11-29)5-3-4-6-20)12-30-13-27-16-15(18(30)32)10-26-19(28-16)34-2/h10,13-14,33H,3-9,11-12H2,1-2H3/t14-,21?/m1/s1.

What are the key properties of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?

6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 499.56 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 139370171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).