6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide

C18H14N6O2S — CID 20597525

IUPAC6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide
SMILESO=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cccc(=O)[nH]1
InChIInChI=1S/C18H14N6O2S/c25-15-6-2-5-14(23-15)17(26)22-12-4-1-3-11(7-12)9-27-18-13-8-21-24-16(13)19-10-20-18/h1-8,10H,9H2,(H,22,26)(H,23,25)(H,19,20,21,24)
InChIKeyUHVLQVGJCLXVRE-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.59
Rot. Bonds5

About 6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide

6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide (PubChem CID 20597525) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide
PubChem CID20597525
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide
SMILESO=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cccc(=O)[nH]1
InChIInChI=1S/C18H14N6O2S/c25-15-6-2-5-14(23-15)17(26)22-12-4-1-3-11(7-12)9-27-18-13-8-21-24-16(13)19-10-20-18/h1-8,10H,9H2,(H,22,26)(H,23,25)(H,19,20,21,24)
InChIKeyUHVLQVGJCLXVRE-UHFFFAOYSA-N
XLogP2.59
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 20597257
5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide
CID 20597505
1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
CID 20597204
N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597649
2,3-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597246
(2R)-2-hydroxy-3-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
CID 59101461
N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10201187
4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
CID 20597468
5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide
CID 91535383
3-piperidin-1-yl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]propanamide
CID 20597334
(1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59101466
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 20597669

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide?
The IUPAC name of 6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide (CID 20597525) is 6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide.
What is the SMILES notation for 6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide?
The canonical SMILES for 6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide is O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cccc(=O)[nH]1.
What is the InChIKey of 6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide?
The InChIKey is UHVLQVGJCLXVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S/c25-15-6-2-5-14(23-15)17(26)22-12-4-1-3-11(7-12)9-27-18-13-8-21-24-16(13)19-10-20-18/h1-8,10H,9H2,(H,22,26)(H,23,25)(H,19,20,21,24).
What are the key properties of 6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide?
6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide has a molecular weight of 378.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide is sourced from PubChem (CID 20597525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).