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

C28H32F2N6O — CID 90252278

IUPACN-[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
SMILESCC(C)OCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)n3n2)c(F)c1
InChIInChI=1S/C28H32F2N6O/c1-16(2)37-15-18-10-23(29)27(24(30)11-18)25-5-4-21-13-33-28(36(21)35-25)34-26-14-32-7-6-22(26)19-8-17(3)9-20(31)12-19/h4-7,10-11,13-14,16-17,19-20H,8-9,12,15,31H2,1-3H3,(H,33,34)/t17-,19+,20-/m0/s1
InChIKeyHGZRJLVOTYYUOF-SXLOBPIMSA-N
MW506.60 g/mol
LogP5.97
Rot. Bonds7

About 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

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 (PubChem CID 90252278) has the molecular formula C28H32F2N6O and a molecular weight of 506.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID90252278
Molecular FormulaC28H32F2N6O
Molecular Weight506.60 g/mol
Exact Mass506.26
IUPAC NameN-[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
SMILESCC(C)OCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)n3n2)c(F)c1
InChIInChI=1S/C28H32F2N6O/c1-16(2)37-15-18-10-23(29)27(24(30)11-18)25-5-4-21-13-33-28(36(21)35-25)34-26-14-32-7-6-22(26)19-8-17(3)9-20(31)12-19/h4-7,10-11,13-14,16-17,19-20H,8-9,12,15,31H2,1-3H3,(H,33,34)/t17-,19+,20-/m0/s1
InChIKeyHGZRJLVOTYYUOF-SXLOBPIMSA-N
XLogP5.97
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)n3n2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is HGZRJLVOTYYUOF-SXLOBPIMSA-N. The full InChI is InChI=1S/C28H32F2N6O/c1-16(2)37-15-18-10-23(29)27(24(30)11-18)25-5-4-21-13-33-28(36(21)35-25)34-26-14-32-7-6-22(26)19-8-17(3)9-20(31)12-19/h4-7,10-11,13-14,16-17,19-20H,8-9,12,15,31H2,1-3H3,(H,33,34)/t17-,19+,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 506.60 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90252278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).