(2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol

C27H35N7O — CID 166148629

About (2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol

(2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol (PubChem CID 166148629) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is (2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol
• PubChem CID: 166148629
• Molecular Formula: C27H35N7O
• Molecular Weight: 473.63 g/mol
• Exact Mass: 473.29
• IUPAC Name: (2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol
• SMILES: CC[C@H](CO)Nc1nc(NCc2ccc(-c3cc(C(C)C)ccn3)cc2)c2ncn(C(C)C)c2n1
• InChI: InChI=1S/C27H35N7O/c1-6-22(15-35)31-27-32-25(24-26(33-27)34(16-30-24)18(4)5)29-14-19-7-9-20(10-8-19)23-13-21(17(2)3)11-12-28-23/h7-13,16-18,22,35H,6,14-15H2,1-5H3,(H2,29,31,32,33)/t22-/m1/s1
• InChIKey: KYLQJRPCKGLDHQ-JOCHJYFZSA-N
• XLogP: 5.39
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol?

The IUPAC name of (2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol (CID 166148629) is (2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol.

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

The canonical SMILES for (2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(NCc2ccc(-c3cc(C(C)C)ccn3)cc2)c2ncn(C(C)C)c2n1.

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

The InChIKey is KYLQJRPCKGLDHQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35N7O/c1-6-22(15-35)31-27-32-25(24-26(33-27)34(16-30-24)18(4)5)29-14-19-7-9-20(10-8-19)23-13-21(17(2)3)11-12-28-23/h7-13,16-18,22,35H,6,14-15H2,1-5H3,(H2,29,31,32,33)/t22-/m1/s1.

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

(2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol has a molecular weight of 473.63 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 166148629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).