N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine

C28H30F2N6O — CID 90252136

IUPACN-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESCO[C@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C28H30F2N6O/c1-15-9-18(12-23(31)27(15)37-2)20-7-8-32-14-25(20)34-28-33-13-19-5-6-24(35-36(19)28)26-21(29)10-17(11-22(26)30)16-3-4-16/h5-8,10-11,13-16,18,23,27H,3-4,9,12,31H2,1-2H3,(H,33,34)/t15-,18+,23+,27+/m0/s1
InChIKeyULIRZWCNIGYRIZ-UJDVETEUSA-N
MW504.59 g/mol
LogP5.55
Rot. Bonds6

About N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine

N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine (PubChem CID 90252136) has the molecular formula C28H30F2N6O and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
PubChem CID90252136
Molecular FormulaC28H30F2N6O
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC NameN-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESCO[C@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C28H30F2N6O/c1-15-9-18(12-23(31)27(15)37-2)20-7-8-32-14-25(20)34-28-33-13-19-5-6-24(35-36(19)28)26-21(29)10-17(11-22(26)30)16-3-4-16/h5-8,10-11,13-16,18,23,27H,3-4,9,12,31H2,1-2H3,(H,33,34)/t15-,18+,23+,27+/m0/s1
InChIKeyULIRZWCNIGYRIZ-UJDVETEUSA-N
XLogP5.55
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)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,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine (CID 90252136) is N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine is CO[C@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CC5)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is ULIRZWCNIGYRIZ-UJDVETEUSA-N. The full InChI is InChI=1S/C28H30F2N6O/c1-15-9-18(12-23(31)27(15)37-2)20-7-8-32-14-25(20)34-28-33-13-19-5-6-24(35-36(19)28)26-21(29)10-17(11-22(26)30)16-3-4-16/h5-8,10-11,13-16,18,23,27H,3-4,9,12,31H2,1-2H3,(H,33,34)/t15-,18+,23+,27+/m0/s1.
What are the key properties of N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 504.59 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 90252136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).