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

C31H36F2N6O2 — CID 123853446

About 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

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 (PubChem CID 123853446) has the molecular formula C31H36F2N6O2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123853446
• Molecular Formula: C31H36F2N6O2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.29
• IUPAC Name: 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
• SMILES: COC1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(OC)CCCC5)cc4F)nn23)CC1N
• InChI: InChI=1S/C31H36F2N6O2/c1-18-12-19(13-25(34)29(18)40-2)22-8-11-35-17-27(22)37-30-36-16-21-6-7-26(38-39(21)30)28-23(32)14-20(15-24(28)33)31(41-3)9-4-5-10-31/h6-8,11,14-19,25,29H,4-5,9-10,12-13,34H2,1-3H3,(H,36,37)
• InChIKey: LXCKHDGBRPMXBI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 99.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(OC)CCCC5)cc4F)nn23)CC1N.

What is the InChIKey of 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?

The InChIKey is LXCKHDGBRPMXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O2/c1-18-12-19(13-25(34)29(18)40-2)22-8-11-35-17-27(22)37-30-36-16-21-6-7-26(38-39(21)30)28-23(32)14-20(15-24(28)33)31(41-3)9-4-5-10-31/h6-8,11,14-19,25,29H,4-5,9-10,12-13,34H2,1-3H3,(H,36,37).

What are the key properties of 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?

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 has a molecular weight of 562.67 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 123853446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).