N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide

C26H34N8O6 — CID 166857197

About N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide

N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (PubChem CID 166857197) has the molecular formula C26H34N8O6 and a molecular weight of 554.61 g/mol. Its IUPAC name is N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide.

Molecular Properties

• Compound Name: N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
• PubChem CID: 166857197
• Molecular Formula: C26H34N8O6
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.26
• IUPAC Name: N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
• SMILES: CCCC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(O)(O)O)c(OC3COC3)n2)CC1
• InChI: InChI=1S/C26H34N8O6/c1-3-4-23(35)34(22-12-27-21(11-28-22)16-9-30-33(2)13-16)18-7-5-17(6-8-18)31-25-29-10-20(26(36,37)38)24(32-25)40-19-14-39-15-19/h9-13,17-19,36-38H,3-8,14-15H2,1-2H3,(H,29,31,32)
• InChIKey: LNEUTNYMIBLKCI-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 180.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?

The IUPAC name of N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (CID 166857197) is N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide.

What is the SMILES notation for N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?

The canonical SMILES for N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is CCCC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(O)(O)O)c(OC3COC3)n2)CC1.

What is the InChIKey of N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?

The InChIKey is LNEUTNYMIBLKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O6/c1-3-4-23(35)34(22-12-27-21(11-28-22)16-9-30-33(2)13-16)18-7-5-17(6-8-18)31-25-29-10-20(26(36,37)38)24(32-25)40-19-14-39-15-19/h9-13,17-19,36-38H,3-8,14-15H2,1-2H3,(H,29,31,32).

What are the key properties of N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?

N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide has a molecular weight of 554.61 g/mol, XLogP of 1.09, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is sourced from PubChem (CID 166857197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).