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

C₂₈H₃₀N₈O₂ — CID 155587543

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

N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (PubChem CID 155587543) has the molecular formula C₂₈H₃₀N₈O₂ and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
• PubChem CID: 155587543
• Molecular Formula: C₂₈H₃₀N₈O₂
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
• SMILES: Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCNC6COC6)ccn45)ncn3)cc2)cn1
• InChI: InChI=1S/C28H30N8O2/c1-35-16-22(14-34-35)21-5-3-20(4-6-21)13-30-27-12-25(32-19-33-27)26-15-31-28-11-24(7-9-36(26)28)38-10-2-8-29-23-17-37-18-23/h3-7,9,11-12,14-16,19,23,29H,2,8,10,13,17-18H2,1H3,(H,30,32,33)
• InChIKey: BEARNQJJTINWKZ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 103.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (CID 155587543) is N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine.

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

The canonical SMILES for N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCNC6COC6)ccn45)ncn3)cc2)cn1.

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

The InChIKey is BEARNQJJTINWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-35-16-22(14-34-35)21-5-3-20(4-6-21)13-30-27-12-25(32-19-33-27)26-15-31-28-11-24(7-9-36(26)28)38-10-2-8-29-23-17-37-18-23/h3-7,9,11-12,14-16,19,23,29H,2,8,10,13,17-18H2,1H3,(H,30,32,33).

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

N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine has a molecular weight of 510.60 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 155587543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155587543 — identifiers, structure, computed properties (public domain)

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