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

C16H22N6O2 — CID 136777680

IUPAC3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2C[C@H]2CCCN2C(=O)C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C16H22N6O2/c1-10-17-14-13(15(23)18-10)19-20-22(14)9-12-7-4-8-21(12)16(24)11-5-2-3-6-11/h11-12H,2-9H2,1H3,(H,17,18,23)/t12-/m1/s1
InChIKeyWJZCLPAESNAIPC-GFCCVEGCSA-N
MW330.39 g/mol
LogP1.00
Rot. Bonds3

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

3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136777680) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136777680
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2C[C@H]2CCCN2C(=O)C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C16H22N6O2/c1-10-17-14-13(15(23)18-10)19-20-22(14)9-12-7-4-8-21(12)16(24)11-5-2-3-6-11/h11-12H,2-9H2,1H3,(H,17,18,23)/t12-/m1/s1
InChIKeyWJZCLPAESNAIPC-GFCCVEGCSA-N
XLogP1.00
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136777680) is 3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1nc2c(nnn2C[C@H]2CCCN2C(=O)C2CCCC2)c(=O)[nH]1.
What is the InChIKey of 3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is WJZCLPAESNAIPC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-10-17-14-13(15(23)18-10)19-20-22(14)9-12-7-4-8-21(12)16(24)11-5-2-3-6-11/h11-12H,2-9H2,1H3,(H,17,18,23)/t12-/m1/s1.
What are the key properties of 3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 330.39 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136777680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).