3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C20H23N7OS — CID 146645025

IUPAC3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(OC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc3sccc23)n[nH]1
InChIInChI=1S/C20H23N7OS/c1-12-9-17(26-25-12)22-18-16-5-8-29-19(16)24-20(23-18)28-15-10-13-3-4-14(11-15)27(13)7-2-6-21/h5,8-9,13-15H,2-4,7,10-11H2,1H3,(H2,22,23,24,25,26)/t13-,14+,15?
InChIKeyAHBSDNKAUDQLMI-YIONKMFJSA-N
MW409.52 g/mol
LogP3.75
Rot. Bonds6

About 3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 146645025) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID146645025
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(OC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc3sccc23)n[nH]1
InChIInChI=1S/C20H23N7OS/c1-12-9-17(26-25-12)22-18-16-5-8-29-19(16)24-20(23-18)28-15-10-13-3-4-14(11-15)27(13)7-2-6-21/h5,8-9,13-15H,2-4,7,10-11H2,1H3,(H2,22,23,24,25,26)/t13-,14+,15?
InChIKeyAHBSDNKAUDQLMI-YIONKMFJSA-N
XLogP3.75
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 146645025) is 3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2nc(OC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc3sccc23)n[nH]1.
What is the InChIKey of 3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is AHBSDNKAUDQLMI-YIONKMFJSA-N. The full InChI is InChI=1S/C20H23N7OS/c1-12-9-17(26-25-12)22-18-16-5-8-29-19(16)24-20(23-18)28-15-10-13-3-4-14(11-15)27(13)7-2-6-21/h5,8-9,13-15H,2-4,7,10-11H2,1H3,(H2,22,23,24,25,26)/t13-,14+,15?.
What are the key properties of 3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 409.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 146645025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).