2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine

C23H19ClF2N8 — CID 71184038

About 2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine

2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine (PubChem CID 71184038) has the molecular formula C23H19ClF2N8 and a molecular weight of 480.91 g/mol. Its IUPAC name is 2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine
• PubChem CID: 71184038
• Molecular Formula: C23H19ClF2N8
• Molecular Weight: 480.91 g/mol
• Exact Mass: 480.14
• IUPAC Name: 2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine
• SMILES: Cc1nn(C)c(C)c1-c1cnc(-c2nc(Cc3c(F)ccc(Cl)c3F)n3ncccc23)nc1N
• InChI: InChI=1S/C23H19ClF2N8/c1-11-19(12(2)33(3)32-11)14-10-28-23(31-22(14)27)21-17-5-4-8-29-34(17)18(30-21)9-13-16(25)7-6-15(24)20(13)26/h4-8,10H,9H2,1-3H3,(H2,27,28,31)
• InChIKey: HJGCPMSIXBPEQV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 99.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.91
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine?

The IUPAC name of 2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine (CID 71184038) is 2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine.

What is the SMILES notation for 2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine?

The canonical SMILES for 2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine is Cc1nn(C)c(C)c1-c1cnc(-c2nc(Cc3c(F)ccc(Cl)c3F)n3ncccc23)nc1N.

What is the InChIKey of 2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine?

The InChIKey is HJGCPMSIXBPEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N8/c1-11-19(12(2)33(3)32-11)14-10-28-23(31-22(14)27)21-17-5-4-8-29-34(17)18(30-21)9-13-16(25)7-6-15(24)20(13)26/h4-8,10H,9H2,1-3H3,(H2,27,28,31).

What are the key properties of 2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine?

2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 480.91 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(3-chloro-2,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 71184038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).