1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one

C21H24N6O2 — CID 129060788

IUPAC1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one
SMILESC=CC(=O)C1CCC[C@H](c2cc(Nc3cc4n(n3)COCC4)c3ncnn3c2)C1
InChIInChI=1S/C21H24N6O2/c1-2-19(28)15-5-3-4-14(8-15)16-9-18(21-22-12-23-26(21)11-16)24-20-10-17-6-7-29-13-27(17)25-20/h2,9-12,14-15H,1,3-8,13H2,(H,24,25)/t14-,15?/m0/s1
InChIKeyAPOMQLXABNJUSF-MLCCFXAWSA-N
MW392.46 g/mol
LogP3.23
Rot. Bonds5

About 1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one

1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one (PubChem CID 129060788) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one
PubChem CID129060788
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one
SMILESC=CC(=O)C1CCC[C@H](c2cc(Nc3cc4n(n3)COCC4)c3ncnn3c2)C1
InChIInChI=1S/C21H24N6O2/c1-2-19(28)15-5-3-4-14(8-15)16-9-18(21-22-12-23-26(21)11-16)24-20-10-17-6-7-29-13-27(17)25-20/h2,9-12,14-15H,1,3-8,13H2,(H,24,25)/t14-,15?/m0/s1
InChIKeyAPOMQLXABNJUSF-MLCCFXAWSA-N
XLogP3.23
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one (CID 129060788) is 1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one is C=CC(=O)C1CCC[C@H](c2cc(Nc3cc4n(n3)COCC4)c3ncnn3c2)C1.
What is the InChIKey of 1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one?
The InChIKey is APOMQLXABNJUSF-MLCCFXAWSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-2-19(28)15-5-3-4-14(8-15)16-9-18(21-22-12-23-26(21)11-16)24-20-10-17-6-7-29-13-27(17)25-20/h2,9-12,14-15H,1,3-8,13H2,(H,24,25)/t14-,15?/m0/s1.
What are the key properties of 1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one?
1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one has a molecular weight of 392.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one is sourced from PubChem (CID 129060788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).