2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one

C16H17N5O2S — CID 138527160

IUPAC2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc(C3NC4CC(O)C3C4)[nH]c(=O)c2s1
InChIInChI=1S/C16H17N5O2S/c1-6-9(5-17-21-6)12-4-10-14(24-12)16(23)20-15(19-10)13-8-2-7(18-13)3-11(8)22/h4-5,7-8,11,13,18,22H,2-3H2,1H3,(H,17,21)(H,19,20,23)
InChIKeyDINCVKZJCCWCSQ-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.47
Rot. Bonds2

About 2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one

2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 138527160) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID138527160
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc(C3NC4CC(O)C3C4)[nH]c(=O)c2s1
InChIInChI=1S/C16H17N5O2S/c1-6-9(5-17-21-6)12-4-10-14(24-12)16(23)20-15(19-10)13-8-2-7(18-13)3-11(8)22/h4-5,7-8,11,13,18,22H,2-3H2,1H3,(H,17,21)(H,19,20,23)
InChIKeyDINCVKZJCCWCSQ-UHFFFAOYSA-N
XLogP1.47
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(3S,5S)-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136592464
2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 136603430
2-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 136603431
2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 137198571
6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603443
6-(5-methyl-1H-pyrazol-4-yl)-2-morpholin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603374
6-(5-methyl-1H-pyrazol-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 136603282
2-(4-ethyl-1-methylpiperidin-2-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 153349548
2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid
CID 136603245
2-[(cyclopentylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603284
6-(5-methyl-1H-pyrazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603235
2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603209

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 138527160) is 2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one is Cc1[nH]ncc1-c1cc2nc(C3NC4CC(O)C3C4)[nH]c(=O)c2s1.
What is the InChIKey of 2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DINCVKZJCCWCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-6-9(5-17-21-6)12-4-10-14(24-12)16(23)20-15(19-10)13-8-2-7(18-13)3-11(8)22/h4-5,7-8,11,13,18,22H,2-3H2,1H3,(H,17,21)(H,19,20,23).
What are the key properties of 2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 343.41 g/mol, XLogP of 1.47, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 138527160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).