6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one

C27H39N5O3S — CID 139375658

About 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one

6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one (PubChem CID 139375658) has the molecular formula C27H39N5O3S and a molecular weight of 513.71 g/mol. Its IUPAC name is 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 139375658
• Molecular Formula: C27H39N5O3S
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.28
• IUPAC Name: 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-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)CC4CCCCC4)CC34CCCC4)cnc2n1
• InChI: InChI=1S/C27H39N5O3S/c1-19(14-20-8-4-3-5-9-20)23(33)31-13-12-27(35,26(16-31)10-6-7-11-26)17-32-18-29-22-21(24(32)34)15-28-25(30-22)36-2/h15,18-20,35H,3-14,16-17H2,1-2H3/t19-,27?/m1/s1
• InChIKey: RHTPCJVYPZEFQU-FOEZPWHWSA-N
• XLogP: 4.04
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?

The IUPAC name of 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one (CID 139375658) is 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one.

What is the SMILES notation for 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?

The canonical SMILES for 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-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)CC4CCCCC4)CC34CCCC4)cnc2n1.

What is the InChIKey of 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?

The InChIKey is RHTPCJVYPZEFQU-FOEZPWHWSA-N. The full InChI is InChI=1S/C27H39N5O3S/c1-19(14-20-8-4-3-5-9-20)23(33)31-13-12-27(35,26(16-31)10-6-7-11-26)17-32-18-29-22-21(24(32)34)15-28-25(30-22)36-2/h15,18-20,35H,3-14,16-17H2,1-2H3/t19-,27?/m1/s1.

What are the key properties of 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?

6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 513.71 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 139375658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).