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

C25H26F2N6O — CID 123615944

IUPACN-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESCOc1cc(F)c(-c2ccc3cnc(Nc4cnccc4C4CC(C)CC(N)C4)n3n2)c(F)c1
InChIInChI=1S/C25H26F2N6O/c1-14-7-15(9-16(28)8-14)19-5-6-29-13-23(19)31-25-30-12-17-3-4-22(32-33(17)25)24-20(26)10-18(34-2)11-21(24)27/h3-6,10-16H,7-9,28H2,1-2H3,(H,30,31)
InChIKeyVXLMJLZMJKDXHM-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.05
Rot. Bonds5

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

N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine (PubChem CID 123615944) has the molecular formula C25H26F2N6O and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine
PubChem CID123615944
Molecular FormulaC25H26F2N6O
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC NameN-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESCOc1cc(F)c(-c2ccc3cnc(Nc4cnccc4C4CC(C)CC(N)C4)n3n2)c(F)c1
InChIInChI=1S/C25H26F2N6O/c1-14-7-15(9-16(28)8-14)19-5-6-29-13-23(19)31-25-30-12-17-3-4-22(32-33(17)25)24-20(26)10-18(34-2)11-21(24)27/h3-6,10-16H,7-9,28H2,1-2H3,(H,30,31)
InChIKeyVXLMJLZMJKDXHM-UHFFFAOYSA-N
XLogP5.05
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[7-[[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenol
CID 137043216
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123259337
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252278
2-amino-4-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol
CID 123385541
(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 90251946
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
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
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-[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-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 90251862
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
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 90252477

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine (CID 123615944) is N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine is COc1cc(F)c(-c2ccc3cnc(Nc4cnccc4C4CC(C)CC(N)C4)n3n2)c(F)c1.
What is the InChIKey of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is VXLMJLZMJKDXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O/c1-14-7-15(9-16(28)8-14)19-5-6-29-13-23(19)31-25-30-12-17-3-4-22(32-33(17)25)24-20(26)10-18(34-2)11-21(24)27/h3-6,10-16H,7-9,28H2,1-2H3,(H,30,31).
What are the key properties of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine?
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 464.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 123615944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).