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

C17H24N6O2 — CID 136907942

IUPAC3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)c1nc2c(nnn2C[C@@H]2CCCN(C(=O)C3CC3)C2)c(=O)[nH]1
InChIInChI=1S/C17H24N6O2/c1-10(2)14-18-15-13(16(24)19-14)20-21-23(15)9-11-4-3-7-22(8-11)17(25)12-5-6-12/h10-12H,3-9H2,1-2H3,(H,18,19,24)/t11-/m1/s1
InChIKeyBIHPIHCVCFONRO-LLVKDONJSA-N
MW344.42 g/mol
LogP1.29
Rot. Bonds4

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

3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136907942) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136907942
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)c1nc2c(nnn2C[C@@H]2CCCN(C(=O)C3CC3)C2)c(=O)[nH]1
InChIInChI=1S/C17H24N6O2/c1-10(2)14-18-15-13(16(24)19-14)20-21-23(15)9-11-4-3-7-22(8-11)17(25)12-5-6-12/h10-12H,3-9H2,1-2H3,(H,18,19,24)/t11-/m1/s1
InChIKeyBIHPIHCVCFONRO-LLVKDONJSA-N
XLogP1.29
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136691299
5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624167
5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777716
3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477702
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-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777743
5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477677
3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(cyclohexanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887350
5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624141
cyclopropyl-[(3R)-3-ethylpiperidin-1-yl]methanone
CID 176933785
2-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 95791832

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136907942) is 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one is CC(C)c1nc2c(nnn2C[C@@H]2CCCN(C(=O)C3CC3)C2)c(=O)[nH]1.
What is the InChIKey of 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BIHPIHCVCFONRO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-10(2)14-18-15-13(16(24)19-14)20-21-23(15)9-11-4-3-7-22(8-11)17(25)12-5-6-12/h10-12H,3-9H2,1-2H3,(H,18,19,24)/t11-/m1/s1.
What are the key properties of 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 344.42 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136907942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).