(2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol

C₂₅H₃₁N₇O — CID 25053057

About (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol

(2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol (PubChem CID 25053057) has the molecular formula C₂₅H₃₁N₇O and a molecular weight of 445.57 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol.

Molecular Properties

• Compound Name: (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
• PubChem CID: 25053057
• Molecular Formula: C₂₅H₃₁N₇O
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.26
• IUPAC Name: (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
• SMILES: CC(C)[C@H](CO)Nc1nc(NCc2ccc(-c3cccnc3)cc2)c2ncn(C(C)C)c2n1
• InChI: InChI=1S/C25H31N7O/c1-16(2)21(14-33)29-25-30-23(22-24(31-25)32(15-28-22)17(3)4)27-12-18-7-9-19(10-8-18)20-6-5-11-26-13-20/h5-11,13,15-17,21,33H,12,14H2,1-4H3,(H2,27,29,30,31)/t21-/m0/s1
• InChIKey: IYXZIWWZTOYESX-NRFANRHFSA-N
• XLogP: 4.51
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	4.51
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-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?

The IUPAC name of (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol (CID 25053057) is (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol.

What is the SMILES notation for (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?

The canonical SMILES for (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol is CC(C)[C@H](CO)Nc1nc(NCc2ccc(-c3cccnc3)cc2)c2ncn(C(C)C)c2n1.

What is the InChIKey of (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?

The InChIKey is IYXZIWWZTOYESX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N7O/c1-16(2)21(14-33)29-25-30-23(22-24(31-25)32(15-28-22)17(3)4)27-12-18-7-9-19(10-8-18)20-6-5-11-26-13-20/h5-11,13,15-17,21,33H,12,14H2,1-4H3,(H2,27,29,30,31)/t21-/m0/s1.

What are the key properties of (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?

(2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol has a molecular weight of 445.57 g/mol, XLogP of 4.51, 9 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-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 25053057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25053057 — identifiers, structure, computed properties (public domain)

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