[(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone

C16H17N5OS — CID 125018323

IUPAC[(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone
SMILESNc1[nH]nc2nc([C@H]3CCCN(C(=O)c4ccsc4)C3)ccc12
InChIInChI=1S/C16H17N5OS/c17-14-12-3-4-13(18-15(12)20-19-14)10-2-1-6-21(8-10)16(22)11-5-7-23-9-11/h3-5,7,9-10H,1-2,6,8H2,(H3,17,18,19,20)/t10-/m0/s1
InChIKeyXNZNYDPRESQPBO-JTQLQIEISA-N
MW327.41 g/mol
LogP2.62
Rot. Bonds2

About [(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone

[(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 125018323) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is [(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID125018323
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name[(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone
SMILESNc1[nH]nc2nc([C@H]3CCCN(C(=O)c4ccsc4)C3)ccc12
InChIInChI=1S/C16H17N5OS/c17-14-12-3-4-13(18-15(12)20-19-14)10-2-1-6-21(8-10)16(22)11-5-7-23-9-11/h3-5,7,9-10H,1-2,6,8H2,(H3,17,18,19,20)/t10-/m0/s1
InChIKeyXNZNYDPRESQPBO-JTQLQIEISA-N
XLogP2.62
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 125017315
4-[(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-4-oxobutanoic acid
CID 124964006
[(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 124972241
6-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 125020940
6-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 125027092
2-[3-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119071899
[(3R)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 124971094
(3R)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 30044914
[3-(hydroxymethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 43422291
[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53192735
[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-thiophen-3-ylmethanone
CID 95383030
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 31403281

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone (CID 125018323) is [(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone is Nc1[nH]nc2nc([C@H]3CCCN(C(=O)c4ccsc4)C3)ccc12.
What is the InChIKey of [(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is XNZNYDPRESQPBO-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17N5OS/c17-14-12-3-4-13(18-15(12)20-19-14)10-2-1-6-21(8-10)16(22)11-5-7-23-9-11/h3-5,7,9-10H,1-2,6,8H2,(H3,17,18,19,20)/t10-/m0/s1.
What are the key properties of [(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone?
[(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 327.41 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 125018323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).