N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C20H16FN5O2S — CID 20597635

IUPACN-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1F
InChIInChI=1S/C20H16FN5O2S/c1-28-17-6-5-14(8-16(17)21)25-19(27)13-4-2-3-12(7-13)10-29-20-15-9-24-26-18(15)22-11-23-20/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26)
InChIKeyWSJHBJMHZYCZTI-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.05
Rot. Bonds6

About N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597635) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597635
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1F
InChIInChI=1S/C20H16FN5O2S/c1-28-17-6-5-14(8-16(17)21)25-19(27)13-4-2-3-12(7-13)10-29-20-15-9-24-26-18(15)22-11-23-20/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26)
InChIKeyWSJHBJMHZYCZTI-UHFFFAOYSA-N
XLogP4.05
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,4-dimethoxy-phenyl)-acetamide
CID 3937211
N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70687067
N-(4-methoxyphenyl)-2-{[1-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 993512
Acetic acid N'-{2-[1-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetyl}-hydrazide
CID 1445543
N-(3-phenoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2422335
N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide
CID 3695338
4-((4-(4-(trifluoromethoxy)phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)benzamide
CID 49782107
3-[(4-methoxyphenyl)diazenyl]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 155515119
2,6-difluoro-3-[(4-methoxyphenyl)diazenyl]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 155541683
N-(4-methoxyphenyl)-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2475269
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597635) is N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is COc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is WSJHBJMHZYCZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-28-17-6-5-14(8-16(17)21)25-19(27)13-4-2-3-12(7-13)10-29-20-15-9-24-26-18(15)22-11-23-20/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26).
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 409.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).