2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C₁₈H₂₃N₉O — CID 59199580

About 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 59199580) has the molecular formula C₁₈H₂₃N₉O and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 59199580
• Molecular Formula: C₁₈H₂₃N₉O
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.20
• IUPAC Name: 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
• SMILES: CC(C)[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
• InChI: InChI=1S/C18H23N9O/c1-11(2)15(9-19)25-18-21-10-14(16(20)28)17(26-18)24-12-4-3-5-13(8-12)27-22-6-7-23-27/h3-8,10-11,15H,9,19H2,1-2H3,(H2,20,28)(H2,21,24,25,26)/t15-/m0/s1
• InChIKey: PPUHIHGKJAJBQH-HNNXBMFYSA-N
• XLogP: 1.29
• TPSA: 149.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 59199580) is 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is CC(C)[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.

What is the InChIKey of 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

The InChIKey is PPUHIHGKJAJBQH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N9O/c1-11(2)15(9-19)25-18-21-10-14(16(20)28)17(26-18)24-12-4-3-5-13(8-12)27-22-6-7-23-27/h3-8,10-11,15H,9,19H2,1-2H3,(H2,20,28)(H2,21,24,25,26)/t15-/m0/s1.

What are the key properties of 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59199580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59199580 — identifiers, structure, computed properties (public domain)

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