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

C23H16ClF2N7O — CID 53469604

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

2-[7-[(2-chloro-3,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(4-methoxy-3-pyridinyl)pyrimidin-4-amine (PubChem CID 53469604) has the molecular formula C23H16ClF2N7O and a molecular weight of 479.88 g/mol. Its IUPAC name is 2-[7-[(2-chloro-3,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(4-methoxy-3-pyridinyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[7-[(2-chloro-3,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(4-methoxy-3-pyridinyl)pyrimidin-4-amine
• PubChem CID: 53469604
• Molecular Formula: C23H16ClF2N7O
• Molecular Weight: 479.88 g/mol
• Exact Mass: 479.11
• IUPAC Name: 2-[7-[(2-chloro-3,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(4-methoxy-3-pyridinyl)pyrimidin-4-amine
• SMILES: COc1ccncc1-c1cnc(-c2nc(Cc3c(F)ccc(F)c3Cl)n3ncccc23)nc1N
• InChI: InChI=1S/C23H16ClF2N7O/c1-34-18-6-8-28-10-13(18)14-11-29-23(32-22(14)27)21-17-3-2-7-30-33(17)19(31-21)9-12-15(25)4-5-16(26)20(12)24/h2-8,10-11H,9H2,1H3,(H2,27,29,32)
• InChIKey: MWTMOYPUDYZGNC-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 104.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.88
LogP ≤ 5	4.36
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-[(2-chloro-3,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(4-methoxy-3-pyridinyl)pyrimidin-4-amine?

The IUPAC name of 2-[7-[(2-chloro-3,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(4-methoxy-3-pyridinyl)pyrimidin-4-amine (CID 53469604) is 2-[7-[(2-chloro-3,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(4-methoxy-3-pyridinyl)pyrimidin-4-amine.

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

The canonical SMILES for 2-[7-[(2-chloro-3,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(4-methoxy-3-pyridinyl)pyrimidin-4-amine is COc1ccncc1-c1cnc(-c2nc(Cc3c(F)ccc(F)c3Cl)n3ncccc23)nc1N.

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

The InChIKey is MWTMOYPUDYZGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N7O/c1-34-18-6-8-28-10-13(18)14-11-29-23(32-22(14)27)21-17-3-2-7-30-33(17)19(31-21)9-12-15(25)4-5-16(26)20(12)24/h2-8,10-11H,9H2,1H3,(H2,27,29,32).

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

2-[7-[(2-chloro-3,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(4-methoxy-3-pyridinyl)pyrimidin-4-amine has a molecular weight of 479.88 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2-chloro-3,6-difluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]-5-(4-methoxy-3-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 53469604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).