4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol

C25H25N5O — CID 6538939

IUPAC4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(C#CC(C)(O)c3ccccc3)nc21
InChIInChI=1S/C25H25N5O/c1-18(2)30-17-27-22-23(26-16-19-10-6-4-7-11-19)28-21(29-24(22)30)14-15-25(3,31)20-12-8-5-9-13-20/h4-13,17-18,31H,16H2,1-3H3,(H,26,28,29)
InChIKeyRSBOHUHMRVKCFO-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.28
Rot. Bonds5

About 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol

4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol (PubChem CID 6538939) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol
PubChem CID6538939
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(C#CC(C)(O)c3ccccc3)nc21
InChIInChI=1S/C25H25N5O/c1-18(2)30-17-27-22-23(26-16-19-10-6-4-7-11-19)28-21(29-24(22)30)14-15-25(3,31)20-12-8-5-9-13-20/h4-13,17-18,31H,16H2,1-3H3,(H,26,28,29)
InChIKeyRSBOHUHMRVKCFO-UHFFFAOYSA-N
XLogP4.28
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Roscovitine
CID 160355
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
3-(6-Amino-purin-9-yl)-6-o-tolyl-hexan-2-ol
CID 9862110
3-(6-Amino-purin-9-yl)-7-phenyl-heptan-2-ol
CID 10404061
3-(6-Amino-purin-9-yl)-6-phenyl-hexan-2-ol
CID 10543066
3-(6-Amino-purin-9-yl)-8-phenyl-octan-2-ol
CID 10593196
Olomoucine Ii
CID 5494414
Bohemine
CID 2422
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}-2-phenylethan-1-ol
CID 6538920
2,6,9-Trisubstituted purine deriv. 18
CID 6538923
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538924

Frequently Asked Questions

What is the IUPAC name of 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol?
The IUPAC name of 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol (CID 6538939) is 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol.
What is the SMILES notation for 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol?
The canonical SMILES for 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol is CC(C)n1cnc2c(NCc3ccccc3)nc(C#CC(C)(O)c3ccccc3)nc21.
What is the InChIKey of 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol?
The InChIKey is RSBOHUHMRVKCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-18(2)30-17-27-22-23(26-16-19-10-6-4-7-11-19)28-21(29-24(22)30)14-15-25(3,31)20-12-8-5-9-13-20/h4-13,17-18,31H,16H2,1-3H3,(H,26,28,29).
What are the key properties of 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol?
4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol has a molecular weight of 411.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbut-3-yn-2-ol is sourced from PubChem (CID 6538939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).