4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol

C25H29N5O — CID 6538954

IUPAC4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(CCC(C)(O)c3ccccc3)nc21
InChIInChI=1S/C25H29N5O/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,14-16H2,1-3H3,(H,26,28,29)
InChIKeyYEOFIKDAODTCHK-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.86
Rot. Bonds8

About 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol

4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol (PubChem CID 6538954) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol
PubChem CID6538954
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(CCC(C)(O)c3ccccc3)nc21
InChIInChI=1S/C25H29N5O/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,14-16H2,1-3H3,(H,26,28,29)
InChIKeyYEOFIKDAODTCHK-UHFFFAOYSA-N
XLogP4.86
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol?
The IUPAC name of 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol (CID 6538954) is 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol.
What is the SMILES notation for 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol?
The canonical SMILES for 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol is CC(C)n1cnc2c(NCc3ccccc3)nc(CCC(C)(O)c3ccccc3)nc21.
What is the InChIKey of 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol?
The InChIKey is YEOFIKDAODTCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/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,14-16H2,1-3H3,(H,26,28,29).
What are the key properties of 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol?
4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-2-phenylbutan-2-ol has a molecular weight of 415.54 g/mol, XLogP of 4.86, 8 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-phenylbutan-2-ol is sourced from PubChem (CID 6538954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).