6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H21N7O — CID 164631058

IUPAC6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCn1ncc2c(=O)[nH]c(N3CCC[C@H](n4ccnc4C)C3)nc21
InChIInChI=1S/C17H21N7O/c1-3-7-24-15-14(10-19-24)16(25)21-17(20-15)22-8-4-5-13(11-22)23-9-6-18-12(23)2/h3,6,9-10,13H,1,4-5,7-8,11H2,2H3,(H,20,21,25)/t13-/m0/s1
InChIKeyBRBADKJQNJXMFA-ZDUSSCGKSA-N
MW339.40 g/mol
LogP1.65
Rot. Bonds4

About 6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 164631058) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID164631058
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCn1ncc2c(=O)[nH]c(N3CCC[C@H](n4ccnc4C)C3)nc21
InChIInChI=1S/C17H21N7O/c1-3-7-24-15-14(10-19-24)16(25)21-17(20-15)22-8-4-5-13(11-22)23-9-6-18-12(23)2/h3,6,9-10,13H,1,4-5,7-8,11H2,2H3,(H,20,21,25)/t13-/m0/s1
InChIKeyBRBADKJQNJXMFA-ZDUSSCGKSA-N
XLogP1.65
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Pf-04447943
CID 135564558
1-Cyclopentyl-6-{(1r)-1-[3-(Pyrimidin-2-Yl)azetidin-1-Yl]ethyl}-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 135566744
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181627
trans-1-cyclopentyl-6-(4-methyl-1-((2-methylpyrimidin-5-yl)methyl)pyrrolidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135860093
trans-1-cyclopentyl-6-(4-methyl-1-((5-methylpyrazin-2-yl)methyl)pyrrolidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135875904
6-[(3R,4R)-3-fluoro-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145989614
N-[1-(2-hydroxy-2-methylpropyl)-3-(2-methylpiperidin-1-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49855709
7-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-6H-imidazo[1,2-c]pyrimidin-5-one
CID 126739404
1-cyclopentyl-6-[(1R)-1-[(3R)-3-pyrimidin-2-yloxypyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873836
1-cyclopentyl-6-[(1R)-1-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873898
1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873900
1-cyclopentyl-6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873901

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 164631058) is 6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is C=CCn1ncc2c(=O)[nH]c(N3CCC[C@H](n4ccnc4C)C3)nc21.
What is the InChIKey of 6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BRBADKJQNJXMFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N7O/c1-3-7-24-15-14(10-19-24)16(25)21-17(20-15)22-8-4-5-13(11-22)23-9-6-18-12(23)2/h3,6,9-10,13H,1,4-5,7-8,11H2,2H3,(H,20,21,25)/t13-/m0/s1.
What are the key properties of 6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 339.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 164631058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).