4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine

C₁₅H₂₄N₈O — CID 154799401

About 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine

4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine (PubChem CID 154799401) has the molecular formula C₁₅H₂₄N₈O and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
• PubChem CID: 154799401
• Molecular Formula: C₁₅H₂₄N₈O
• Molecular Weight: 332.41 g/mol
• Exact Mass: 332.21
• IUPAC Name: 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
• SMILES: CNc1nccc(N2C[C@H](OC)[C@H](NC(C)c3ncnn3C)C2)n1
• InChI: InChI=1S/C15H24N8O/c1-10(14-18-9-19-22(14)3)20-11-7-23(8-12(11)24-4)13-5-6-17-15(16-2)21-13/h5-6,9-12,20H,7-8H2,1-4H3,(H,16,17,21)/t10?,11-,12+/m1/s1
• InChIKey: BIIGKNXTCZMBDQ-SAIIYOCFSA-N
• XLogP: 0.20
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.41
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine?

The IUPAC name of 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine (CID 154799401) is 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine.

What is the SMILES notation for 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine?

The canonical SMILES for 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine is CNc1nccc(N2C[C@H](OC)[C@H](NC(C)c3ncnn3C)C2)n1.

What is the InChIKey of 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine?

The InChIKey is BIIGKNXTCZMBDQ-SAIIYOCFSA-N. The full InChI is InChI=1S/C15H24N8O/c1-10(14-18-9-19-22(14)3)20-11-7-23(8-12(11)24-4)13-5-6-17-15(16-2)21-13/h5-6,9-12,20H,7-8H2,1-4H3,(H,16,17,21)/t10?,11-,12+/m1/s1.

What are the key properties of 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine?

4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine has a molecular weight of 332.41 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 154799401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154799401 — identifiers, structure, computed properties (public domain)

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