N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C20H17N5O2S — CID 10111033

IUPACN-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1ccccc1NC(=O)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H17N5O2S/c1-27-17-8-3-2-7-16(17)24-19(26)14-6-4-5-13(9-14)11-28-20-15-10-23-25-18(15)21-12-22-20/h2-10,12H,11H2,1H3,(H,24,26)(H,21,22,23,25)
InChIKeyRJKYPQLVRQYGLI-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.91
Rot. Bonds6

About N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 10111033) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID10111033
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC NameN-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1ccccc1NC(=O)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H17N5O2S/c1-27-17-8-3-2-7-16(17)24-19(26)14-6-4-5-13(9-14)11-28-20-15-10-23-25-18(15)21-12-22-20/h2-10,12H,11H2,1H3,(H,24,26)(H,21,22,23,25)
InChIKeyRJKYPQLVRQYGLI-UHFFFAOYSA-N
XLogP3.91
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 10111033) is N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is COc1ccccc1NC(=O)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is RJKYPQLVRQYGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-27-17-8-3-2-7-16(17)24-19(26)14-6-4-5-13(9-14)11-28-20-15-10-23-25-18(15)21-12-22-20/h2-10,12H,11H2,1H3,(H,24,26)(H,21,22,23,25).
What are the key properties of N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 391.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 10111033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).