1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C19H21N7O2 — CID 118466957

IUPAC1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc(Nc3cc4n(n3)CCOC4)c3nccn3n2)C1
InChIInChI=1S/C19H21N7O2/c1-2-18(27)24-5-3-13(11-24)15-10-16(19-20-4-6-26(19)22-15)21-17-9-14-12-28-8-7-25(14)23-17/h2,4,6,9-10,13H,1,3,5,7-8,11-12H2,(H,21,23)
InChIKeyLPJWFFIGSJRFGS-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.70
Rot. Bonds4

About 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118466957) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID118466957
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc(Nc3cc4n(n3)CCOC4)c3nccn3n2)C1
InChIInChI=1S/C19H21N7O2/c1-2-18(27)24-5-3-13(11-24)15-10-16(19-20-4-6-26(19)22-15)21-17-9-14-12-28-8-7-25(14)23-17/h2,4,6,9-10,13H,1,3,5,7-8,11-12H2,(H,21,23)
InChIKeyLPJWFFIGSJRFGS-UHFFFAOYSA-N
XLogP1.70
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.70
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-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 118466957) is 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc(Nc3cc4n(n3)CCOC4)c3nccn3n2)C1.
What is the InChIKey of 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LPJWFFIGSJRFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-2-18(27)24-5-3-13(11-24)15-10-16(19-20-4-6-26(19)22-15)21-17-9-14-12-28-8-7-25(14)23-17/h2,4,6,9-10,13H,1,3,5,7-8,11-12H2,(H,21,23).
What are the key properties of 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 379.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118466957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).