5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C15H22N6O2 — CID 136691299

IUPAC5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2C[C@@H]2CCCN(C(=O)C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C15H22N6O2/c1-9(2)15(23)20-6-4-5-11(7-20)8-21-13-12(18-19-21)14(22)17-10(3)16-13/h9,11H,4-8H2,1-3H3,(H,16,17,22)/t11-/m1/s1
InChIKeyYDBNNSMTTIARTG-LLVKDONJSA-N
MW318.38 g/mol
LogP0.72
Rot. Bonds3

About 5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136691299) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136691299
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2C[C@@H]2CCCN(C(=O)C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C15H22N6O2/c1-9(2)15(23)20-6-4-5-11(7-20)8-21-13-12(18-19-21)14(22)17-10(3)16-13/h9,11H,4-8H2,1-3H3,(H,16,17,22)/t11-/m1/s1
InChIKeyYDBNNSMTTIARTG-LLVKDONJSA-N
XLogP0.72
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777716
3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777743
3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136907942
3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777740
3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777680
3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777682
3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135462771
3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503822
3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473551
3-[[(2R)-1-(3-methoxybenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777675
5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135963554
3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887346

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136691299) is 5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1nc2c(nnn2C[C@@H]2CCCN(C(=O)C(C)C)C2)c(=O)[nH]1.
What is the InChIKey of 5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YDBNNSMTTIARTG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-9(2)15(23)20-6-4-5-11(7-20)8-21-13-12(18-19-21)14(22)17-10(3)16-13/h9,11H,4-8H2,1-3H3,(H,16,17,22)/t11-/m1/s1.
What are the key properties of 5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 318.38 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136691299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).