6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine

C₂₈H₂₉FN₈O — CID 155587534

About 6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine

6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 155587534) has the molecular formula C₂₈H₂₉FN₈O and a molecular weight of 512.59 g/mol. Its IUPAC name is 6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
• PubChem CID: 155587534
• Molecular Formula: C₂₈H₂₉FN₈O
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.24
• IUPAC Name: 6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
• SMILES: Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCN6CCC(F)C6)ccn45)ncn3)cc2)cn1
• InChI: InChI=1S/C28H29FN8O/c1-35-17-22(15-34-35)21-4-2-20(3-5-21)14-30-27-13-25(32-19-33-27)26-16-31-28-12-24(7-9-37(26)28)38-11-10-36-8-6-23(29)18-36/h2-5,7,9,12-13,15-17,19,23H,6,8,10-11,14,18H2,1H3,(H,30,32,33)
• InChIKey: XKJWUPKPOXDHRI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 85.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?

The IUPAC name of 6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine (CID 155587534) is 6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine.

What is the SMILES notation for 6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?

The canonical SMILES for 6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine is Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCN6CCC(F)C6)ccn45)ncn3)cc2)cn1.

What is the InChIKey of 6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?

The InChIKey is XKJWUPKPOXDHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O/c1-35-17-22(15-34-35)21-4-2-20(3-5-21)14-30-27-13-25(32-19-33-27)26-16-31-28-12-24(7-9-37(26)28)38-11-10-36-8-6-23(29)18-36/h2-5,7,9,12-13,15-17,19,23H,6,8,10-11,14,18H2,1H3,(H,30,32,33).

What are the key properties of 6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?

6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 512.59 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 155587534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155587534 — identifiers, structure, computed properties (public domain)

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