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

C23H27FN6O2 — CID 135584773

IUPAC5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(CC1CCCC1)N1CCC(c2nc3c(nnn3Cc3cccc(F)c3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H27FN6O2/c24-18-7-3-6-16(12-18)14-30-22-20(27-28-30)23(32)26-21(25-22)17-8-10-29(11-9-17)19(31)13-15-4-1-2-5-15/h3,6-7,12,15,17H,1-2,4-5,8-11,13-14H2,(H,25,26,32)
InChIKeyUZWHHNGLCQNCJX-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.99
Rot. Bonds5

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

5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135584773) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135584773
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(CC1CCCC1)N1CCC(c2nc3c(nnn3Cc3cccc(F)c3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H27FN6O2/c24-18-7-3-6-16(12-18)14-30-22-20(27-28-30)23(32)26-21(25-22)17-8-10-29(11-9-17)19(31)13-15-4-1-2-5-15/h3,6-7,12,15,17H,1-2,4-5,8-11,13-14H2,(H,25,26,32)
InChIKeyUZWHHNGLCQNCJX-UHFFFAOYSA-N
XLogP2.99
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135447439
3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135412542
5-Amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
CID 562160
6-allyl-3-(4-fluorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 2813777
3-(4-fluorobenzyl)-6-(2-oxo-2-(piperidin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 3235807
3-(4-fluorobenzyl)-6-(2-methylbenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 3236219
3-[(4-Fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
CID 3238959
3-[(2-Fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-YL)ethyl]-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-7-one
CID 3239357
N-cyclopentyl-2-[3-(4-fluorobenzyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 3240769
3-(4-fluorobenzyl)-6-(3-methylbenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 3244954
5-amino-N-benzyl-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 5308607
6-[2-Oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-(phenylmethyl)-7-triazolo[4,5-d]pyrimidinone
CID 5310216

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135584773) is 5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(CC1CCCC1)N1CCC(c2nc3c(nnn3Cc3cccc(F)c3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UZWHHNGLCQNCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c24-18-7-3-6-16(12-18)14-30-22-20(27-28-30)23(32)26-21(25-22)17-8-10-29(11-9-17)19(31)13-15-4-1-2-5-15/h3,6-7,12,15,17H,1-2,4-5,8-11,13-14H2,(H,25,26,32).
What are the key properties of 5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 438.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135584773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).