1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one

C22H26N6O3 — CID 167070933

IUPAC1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC(C)(C)O[C@](C)(COc2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIInChI=1S/C22H26N6O3/c1-6-7-19(29)27-13-21(2,3)31-22(4,14-27)15-30-20-18-8-9-23-28(18)12-17(25-20)16-10-24-26(5)11-16/h8-12H,13-15H2,1-5H3/t22-/m0/s1
InChIKeyPVVSMEMCSZMEAG-QFIPXVFZSA-N
MW422.49 g/mol
LogP1.93
Rot. Bonds4

About 1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one

1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one (PubChem CID 167070933) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one
PubChem CID167070933
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC(C)(C)O[C@](C)(COc2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIInChI=1S/C22H26N6O3/c1-6-7-19(29)27-13-21(2,3)31-22(4,14-27)15-30-20-18-8-9-23-28(18)12-17(25-20)16-10-24-26(5)11-16/h8-12H,13-15H2,1-5H3/t22-/m0/s1
InChIKeyPVVSMEMCSZMEAG-QFIPXVFZSA-N
XLogP1.93
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one?
The IUPAC name of 1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one (CID 167070933) is 1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one is CC#CC(=O)N1CC(C)(C)O[C@](C)(COc2nc(-c3cnn(C)c3)cn3nccc23)C1.
What is the InChIKey of 1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one?
The InChIKey is PVVSMEMCSZMEAG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-6-7-19(29)27-13-21(2,3)31-22(4,14-27)15-30-20-18-8-9-23-28(18)12-17(25-20)16-10-24-26(5)11-16/h8-12H,13-15H2,1-5H3/t22-/m0/s1.
What are the key properties of 1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one?
1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one has a molecular weight of 422.49 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-2,2,6-trimethyl-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]morpholin-4-yl]but-2-yn-1-one is sourced from PubChem (CID 167070933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).