3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile

C21H27N7OS — CID 146645023

IUPAC3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile
SMILESCCC1CC(Oc2nc(Nc3cc(C)[nH]n3)c3ccsc3n2)CC(C)N1CCC#N
InChIInChI=1S/C21H27N7OS/c1-4-15-12-16(11-14(3)28(15)8-5-7-22)29-21-24-19(17-6-9-30-20(17)25-21)23-18-10-13(2)26-27-18/h6,9-10,14-16H,4-5,8,11-12H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyKBDUBKOEAXBNBV-UHFFFAOYSA-N
MW425.56 g/mol
LogP4.39
Rot. Bonds7

About 3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile

3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile (PubChem CID 146645023) has the molecular formula C21H27N7OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile
PubChem CID146645023
Molecular FormulaC21H27N7OS
Molecular Weight425.56 g/mol
Exact Mass425.20
IUPAC Name3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile
SMILESCCC1CC(Oc2nc(Nc3cc(C)[nH]n3)c3ccsc3n2)CC(C)N1CCC#N
InChIInChI=1S/C21H27N7OS/c1-4-15-12-16(11-14(3)28(15)8-5-7-22)29-21-24-19(17-6-9-30-20(17)25-21)23-18-10-13(2)26-27-18/h6,9-10,14-16H,4-5,8,11-12H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyKBDUBKOEAXBNBV-UHFFFAOYSA-N
XLogP4.39
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile?
The IUPAC name of 3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile (CID 146645023) is 3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile is CCC1CC(Oc2nc(Nc3cc(C)[nH]n3)c3ccsc3n2)CC(C)N1CCC#N.
What is the InChIKey of 3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile?
The InChIKey is KBDUBKOEAXBNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7OS/c1-4-15-12-16(11-14(3)28(15)8-5-7-22)29-21-24-19(17-6-9-30-20(17)25-21)23-18-10-13(2)26-27-18/h6,9-10,14-16H,4-5,8,11-12H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of 3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile?
3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile has a molecular weight of 425.56 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-6-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propanenitrile is sourced from PubChem (CID 146645023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).