[(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone

C21H20N6O2S — CID 121439806

IUPAC[(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone
SMILESC[C@@H]1CC[C@@H](Oc2nccn3nccc23)CN1C(=O)c1ccsc1-c1ncccn1
InChIInChI=1S/C21H20N6O2S/c1-14-3-4-15(29-20-17-5-9-25-27(17)11-10-24-20)13-26(14)21(28)16-6-12-30-18(16)19-22-7-2-8-23-19/h2,5-12,14-15H,3-4,13H2,1H3/t14-,15-/m1/s1
InChIKeyRZYYPFFPMBCUMU-HUUCEWRRSA-N
MW420.50 g/mol
LogP3.32
Rot. Bonds4

About [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone

[(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone (PubChem CID 121439806) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone
PubChem CID121439806
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name[(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone
SMILESC[C@@H]1CC[C@@H](Oc2nccn3nccc23)CN1C(=O)c1ccsc1-c1ncccn1
InChIInChI=1S/C21H20N6O2S/c1-14-3-4-15(29-20-17-5-9-25-27(17)11-10-24-20)13-26(14)21(28)16-6-12-30-18(16)19-22-7-2-8-23-19/h2,5-12,14-15H,3-4,13H2,1H3/t14-,15-/m1/s1
InChIKeyRZYYPFFPMBCUMU-HUUCEWRRSA-N
XLogP3.32
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone (CID 121439806) is [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone is C[C@@H]1CC[C@@H](Oc2nccn3nccc23)CN1C(=O)c1ccsc1-c1ncccn1.
What is the InChIKey of [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone?
The InChIKey is RZYYPFFPMBCUMU-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-14-3-4-15(29-20-17-5-9-25-27(17)11-10-24-20)13-26(14)21(28)16-6-12-30-18(16)19-22-7-2-8-23-19/h2,5-12,14-15H,3-4,13H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone?
[(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone has a molecular weight of 420.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone is sourced from PubChem (CID 121439806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).