N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine

C26H28F2N6O3S — CID 123861989

IUPACN-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESCOC1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(S(C)(=O)=O)cc4F)nn23)CC1N
InChIInChI=1S/C26H28F2N6O3S/c1-14-8-15(9-21(29)25(14)37-2)18-6-7-30-13-23(18)32-26-31-12-16-4-5-22(33-34(16)26)24-19(27)10-17(11-20(24)28)38(3,35)36/h4-7,10-15,21,25H,8-9,29H2,1-3H3,(H,31,32)
InChIKeyTZFQVOFPODGSJW-UHFFFAOYSA-N
MW542.61 g/mol
LogP4.07
Rot. Bonds6

About N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine

N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine (PubChem CID 123861989) has the molecular formula C26H28F2N6O3S and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine
PubChem CID123861989
Molecular FormulaC26H28F2N6O3S
Molecular Weight542.61 g/mol
Exact Mass542.19
IUPAC NameN-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESCOC1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(S(C)(=O)=O)cc4F)nn23)CC1N
InChIInChI=1S/C26H28F2N6O3S/c1-14-8-15(9-21(29)25(14)37-2)18-6-7-30-13-23(18)32-26-31-12-16-4-5-22(33-34(16)26)24-19(27)10-17(11-20(24)28)38(3,35)36/h4-7,10-15,21,25H,8-9,29H2,1-3H3,(H,31,32)
InChIKeyTZFQVOFPODGSJW-UHFFFAOYSA-N
XLogP4.07
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine with MolForge

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Related Compounds

2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol
CID 90252142
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
CID 90252445
N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123853446
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine
CID 90252598
N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine
CID 123755248
4-[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
CID 90252383
4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
CID 90252152
N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(3-fluorooxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123766275
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252050
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 118535043
methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 137029751
1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
CID 90251855

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine (CID 123861989) is N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine is COC1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(S(C)(=O)=O)cc4F)nn23)CC1N.
What is the InChIKey of N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is TZFQVOFPODGSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3S/c1-14-8-15(9-21(29)25(14)37-2)18-6-7-30-13-23(18)32-26-31-12-16-4-5-22(33-34(16)26)24-19(27)10-17(11-20(24)28)38(3,35)36/h4-7,10-15,21,25H,8-9,29H2,1-3H3,(H,31,32).
What are the key properties of N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine?
N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 542.61 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 123861989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).