2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile

C20H16N6OS — CID 77105008

IUPAC2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3nc(Nc4ccccc4)nc4ccsc34)cn2)COC1
InChIInChI=1S/C20H16N6OS/c21-8-7-20(12-27-13-20)26-11-14(10-22-26)17-18-16(6-9-28-18)24-19(25-17)23-15-4-2-1-3-5-15/h1-6,9-11H,7,12-13H2,(H,23,24,25)
InChIKeyWIBNAXJBKOBETK-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.94
Rot. Bonds5

About 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile

2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile (PubChem CID 77105008) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
PubChem CID77105008
Molecular FormulaC20H16N6OS
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3nc(Nc4ccccc4)nc4ccsc34)cn2)COC1
InChIInChI=1S/C20H16N6OS/c21-8-7-20(12-27-13-20)26-11-14(10-22-26)17-18-16(6-9-28-18)24-19(25-17)23-15-4-2-1-3-5-15/h1-6,9-11H,7,12-13H2,(H,23,24,25)
InChIKeyWIBNAXJBKOBETK-UHFFFAOYSA-N
XLogP3.94
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N4-[3-(dimethylamino)propyl]-N2-methyl-6-(4-pyrazol-1-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 76332494
4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 155523359
N-[1-(2-methoxyethyl)pyrazol-4-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 68060194
US11603372, Example 262
CID 138682572
2-[(4-Methylpyrazol-1-yl)methyl]-4-thieno[3,2-d]pyrimidin-4-ylmorpholine
CID 53565574
(2S,6R)-2,6-dimethyl-4-[6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]morpholine
CID 137637486
2-[1-Ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 77105207
2-[3-Fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
CID 77107182
2-[1-[4-[2-[(6-Ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile
CID 123549218
4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 142265255
But-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 144669258
4-[2-[4-[4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidin-6-yl]pyrazol-1-yl]ethyl]morpholine
CID 153941324

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile (CID 77105008) is 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile is N#CCC1(n2cc(-c3nc(Nc4ccccc4)nc4ccsc34)cn2)COC1.
What is the InChIKey of 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile?
The InChIKey is WIBNAXJBKOBETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS/c21-8-7-20(12-27-13-20)26-11-14(10-22-26)17-18-16(6-9-28-18)24-19(25-17)23-15-4-2-1-3-5-15/h1-6,9-11H,7,12-13H2,(H,23,24,25).
What are the key properties of 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile?
2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile has a molecular weight of 388.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile is sourced from PubChem (CID 77105008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).