4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide

C35H26F6N12O — CID 157417480

IUPAC4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide
SMILESCC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4ncccc34)nc(N)c21.[H]/N=C(\N)c1nc(Cc2c(F)ccc(F)c2F)n2ncccc12
InChIInChI=1S/C21H16F3N7O.C14H10F3N5/c1-21(2)14-17(25)28-19(29-18(14)30-20(21)32)16-12-4-3-7-26-31(12)13(27-16)8-9-10(22)5-6-11(23)15(9)24;15-8-3-4-9(16)12(17)7(8)6-11-21-13(14(18)19)10-2-1-5-20-22(10)11/h3-7H,8H2,1-2H3,(H3,25,28,29,30,32);1-5H,6H2,(H3,18,19)
InChIKeyBPADWUZJLVVDEE-UHFFFAOYSA-N
MW744.66 g/mol
LogP5.03
Rot. Bonds6

About 4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide

4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide (PubChem CID 157417480) has the molecular formula C35H26F6N12O and a molecular weight of 744.66 g/mol. Its IUPAC name is 4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide.

Molecular Properties

Compound Name4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide
PubChem CID157417480
Molecular FormulaC35H26F6N12O
Molecular Weight744.66 g/mol
Exact Mass744.23
IUPAC Name4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide
SMILESCC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4ncccc34)nc(N)c21.[H]/N=C(\N)c1nc(Cc2c(F)ccc(F)c2F)n2ncccc12
InChIInChI=1S/C21H16F3N7O.C14H10F3N5/c1-21(2)14-17(25)28-19(29-18(14)30-20(21)32)16-12-4-3-7-26-31(12)13(27-16)8-9-10(22)5-6-11(23)15(9)24;15-8-3-4-9(16)12(17)7(8)6-11-21-13(14(18)19)10-2-1-5-20-22(10)11/h3-7H,8H2,1-2H3,(H3,25,28,29,30,32);1-5H,6H2,(H3,18,19)
InChIKeyBPADWUZJLVVDEE-UHFFFAOYSA-N
XLogP5.03
TPSA191.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.66
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoropropanoyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 75593328
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-((1-methyl-1H-imidazol-2-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazol[1,2-b]pyridazin-2-yl)isonicotinamide
CID 76282324
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-((6-hydroxypyridin-3-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 76282325
N-(6-(5-(4-(2-Aminoacetyl)piperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 76684364
N-[6-[5-[4-(2-cyanoethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
CID 76684365
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 76684452
3-[1-(2,3-Difluoro-4-methylbenzyl)-5-fluoro-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 86763299
2-Fluoro-N-(6-(2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 90237749
2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[1-(3-fluoropropyl)piperidin-4-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90240373
N-(6-(7-Acetyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 90240937
N-(tert-Butyl)-3-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-2-(4-fluorophenyl)-5,6-dihydroimidazo[1,2-a]pyrazine-7(8H)-carboxamide
CID 90240961
N-[6-[5-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
CID 90241183

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide?
The IUPAC name of 4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide (CID 157417480) is 4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide.
What is the SMILES notation for 4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide?
The canonical SMILES for 4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide is CC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4ncccc34)nc(N)c21.[H]/N=C(\N)c1nc(Cc2c(F)ccc(F)c2F)n2ncccc12.
What is the InChIKey of 4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide?
The InChIKey is BPADWUZJLVVDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O.C14H10F3N5/c1-21(2)14-17(25)28-19(29-18(14)30-20(21)32)16-12-4-3-7-26-31(12)13(27-16)8-9-10(22)5-6-11(23)15(9)24;15-8-3-4-9(16)12(17)7(8)6-11-21-13(14(18)19)10-2-1-5-20-22(10)11/h3-7H,8H2,1-2H3,(H3,25,28,29,30,32);1-5H,6H2,(H3,18,19).
What are the key properties of 4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide?
4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide has a molecular weight of 744.66 g/mol, XLogP of 5.03, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5-dimethyl-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazine-5-carboximidamide is sourced from PubChem (CID 157417480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).