2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol

C20H28N6O — CID 6538923

IUPAC2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol
SMILESCCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O/c1-4-8-16(12-27)23-20-24-18(21-11-15-9-6-5-7-10-15)17-19(25-20)26(13-22-17)14(2)3/h5-7,9-10,13-14,16,27H,4,8,11-12H2,1-3H3,(H2,21,23,24,25)
InChIKeyIZRCBCKFMRACRK-UHFFFAOYSA-N
MW368.49 g/mol
LogP3.59
Rot. Bonds9

About 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol (PubChem CID 6538923) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol
PubChem CID6538923
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol
SMILESCCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O/c1-4-8-16(12-27)23-20-24-18(21-11-15-9-6-5-7-10-15)17-19(25-20)26(13-22-17)14(2)3/h5-7,9-10,13-14,16,27H,4,8,11-12H2,1-3H3,(H2,21,23,24,25)
InChIKeyIZRCBCKFMRACRK-UHFFFAOYSA-N
XLogP3.59
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol?
The IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol (CID 6538923) is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol.
What is the SMILES notation for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol?
The canonical SMILES for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol is CCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol?
The InChIKey is IZRCBCKFMRACRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-4-8-16(12-27)23-20-24-18(21-11-15-9-6-5-7-10-15)17-19(25-20)26(13-22-17)14(2)3/h5-7,9-10,13-14,16,27H,4,8,11-12H2,1-3H3,(H2,21,23,24,25).
What are the key properties of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol?
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol has a molecular weight of 368.49 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 6538923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).