(2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

C25H30N6O — CID 10137573

IUPAC(2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C25H30N6O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30)/t21-/m1/s1
InChIKeyBRJSFOFBYVFKCP-OAQYLSRUSA-N
MW430.56 g/mol
LogP4.87
Rot. Bonds9

About (2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

(2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 10137573) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is (2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID10137573
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name(2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C25H30N6O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30)/t21-/m1/s1
InChIKeyBRJSFOFBYVFKCP-OAQYLSRUSA-N
XLogP4.87
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 10137573) is (2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is BRJSFOFBYVFKCP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N6O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30)/t21-/m1/s1.
What are the key properties of (2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
(2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 430.56 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 10137573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).