7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one

C22H25F2N7O — CID 168998768

IUPAC7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one
SMILESC/N=C/C(=C(/C)N)c1cnc2c(c1)CN(C1Nn3c(nc(C(F)F)cc3=O)C=C1C)CC2
InChIInChI=1S/C22H25F2N7O/c1-12-6-19-28-18(21(23)24)8-20(32)31(19)29-22(12)30-5-4-17-15(11-30)7-14(9-27-17)16(10-26-3)13(2)25/h6-10,21-22,29H,4-5,11,25H2,1-3H3/b16-13+,26-10+
InChIKeyBTLSPJYFUKFVLT-CGLLGULPSA-N
MW441.49 g/mol
LogP2.31
Rot. Bonds4

About 7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one

7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one (PubChem CID 168998768) has the molecular formula C22H25F2N7O and a molecular weight of 441.49 g/mol. Its IUPAC name is 7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one
PubChem CID168998768
Molecular FormulaC22H25F2N7O
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one
SMILESC/N=C/C(=C(/C)N)c1cnc2c(c1)CN(C1Nn3c(nc(C(F)F)cc3=O)C=C1C)CC2
InChIInChI=1S/C22H25F2N7O/c1-12-6-19-28-18(21(23)24)8-20(32)31(19)29-22(12)30-5-4-17-15(11-30)7-14(9-27-17)16(10-26-3)13(2)25/h6-10,21-22,29H,4-5,11,25H2,1-3H3/b16-13+,26-10+
InChIKeyBTLSPJYFUKFVLT-CGLLGULPSA-N
XLogP2.31
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one (CID 168998768) is 7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one is C/N=C/C(=C(/C)N)c1cnc2c(c1)CN(C1Nn3c(nc(C(F)F)cc3=O)C=C1C)CC2.
What is the InChIKey of 7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
The InChIKey is BTLSPJYFUKFVLT-CGLLGULPSA-N. The full InChI is InChI=1S/C22H25F2N7O/c1-12-6-19-28-18(21(23)24)8-20(32)31(19)29-22(12)30-5-4-17-15(11-30)7-14(9-27-17)16(10-26-3)13(2)25/h6-10,21-22,29H,4-5,11,25H2,1-3H3/b16-13+,26-10+.
What are the key properties of 7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one has a molecular weight of 441.49 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(difluoromethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 168998768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).