(2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol

C₂₄H₂₉N₇O — CID 25053060

About (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol

(2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol (PubChem CID 25053060) has the molecular formula C₂₄H₂₉N₇O and a molecular weight of 431.54 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol.

Molecular Properties

• Compound Name: (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol
• PubChem CID: 25053060
• Molecular Formula: C₂₄H₂₉N₇O
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.24
• IUPAC Name: (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol
• SMILES: CC(C)[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
• InChI: InChI=1S/C24H29N7O/c1-15(2)20(13-32)28-24-29-22(21-23(30-24)31(14-26-21)16(3)4)27-18-9-7-8-17(12-18)19-10-5-6-11-25-19/h5-12,14-16,20,32H,13H2,1-4H3,(H2,27,28,29,30)/t20-/m0/s1
• InChIKey: IERODMMFXBCTNI-FQEVSTJZSA-N
• XLogP: 4.64
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol?

The IUPAC name of (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol (CID 25053060) is (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol.

What is the SMILES notation for (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol?

The canonical SMILES for (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol is CC(C)[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1.

What is the InChIKey of (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol?

The InChIKey is IERODMMFXBCTNI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N7O/c1-15(2)20(13-32)28-24-29-22(21-23(30-24)31(14-26-21)16(3)4)27-18-9-7-8-17(12-18)19-10-5-6-11-25-19/h5-12,14-16,20,32H,13H2,1-4H3,(H2,27,28,29,30)/t20-/m0/s1.

What are the key properties of (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol?

(2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol has a molecular weight of 431.54 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-methyl-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 25053060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25053060 — identifiers, structure, computed properties (public domain)

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