7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one

C26H26F2N8O — CID 168998714

IUPAC7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one
SMILESCC1=C(C)C(N2CCc3ncc(C(=C/N)/C=N/c4ccccn4)cc3C2)Nn2c1nc(C(F)F)cc2=O
InChIInChI=1S/C26H26F2N8O/c1-15-16(2)26(34-36-23(37)10-21(24(27)28)33-25(15)36)35-8-6-20-18(14-35)9-17(12-31-20)19(11-29)13-32-22-5-3-4-7-30-22/h3-5,7,9-13,24,26,34H,6,8,14,29H2,1-2H3/b19-11+,32-13+
InChIKeyAQYJORMPHRMQIF-RAZJGKTQSA-N
MW504.55 g/mol
LogP3.41
Rot. Bonds5

About 7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one

7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one (PubChem CID 168998714) has the molecular formula C26H26F2N8O and a molecular weight of 504.55 g/mol. Its IUPAC name is 7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one
PubChem CID168998714
Molecular FormulaC26H26F2N8O
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one
SMILESCC1=C(C)C(N2CCc3ncc(C(=C/N)/C=N/c4ccccn4)cc3C2)Nn2c1nc(C(F)F)cc2=O
InChIInChI=1S/C26H26F2N8O/c1-15-16(2)26(34-36-23(37)10-21(24(27)28)33-25(15)36)35-8-6-20-18(14-35)9-17(12-31-20)19(11-29)13-32-22-5-3-4-7-30-22/h3-5,7,9-13,24,26,34H,6,8,14,29H2,1-2H3/b19-11+,32-13+
InChIKeyAQYJORMPHRMQIF-RAZJGKTQSA-N
XLogP3.41
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one (CID 168998714) is 7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one is CC1=C(C)C(N2CCc3ncc(C(=C/N)/C=N/c4ccccn4)cc3C2)Nn2c1nc(C(F)F)cc2=O.
What is the InChIKey of 7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
The InChIKey is AQYJORMPHRMQIF-RAZJGKTQSA-N. The full InChI is InChI=1S/C26H26F2N8O/c1-15-16(2)26(34-36-23(37)10-21(24(27)28)33-25(15)36)35-8-6-20-18(14-35)9-17(12-31-20)19(11-29)13-32-22-5-3-4-7-30-22/h3-5,7,9-13,24,26,34H,6,8,14,29H2,1-2H3/b19-11+,32-13+.
What are the key properties of 7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one has a molecular weight of 504.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(Z,3E)-1-amino-3-pyridin-2-yliminoprop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8,9-dimethyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 168998714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).