3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol

C18H24N6O — CID 2422

IUPAC3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21
InChIInChI=1S/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23)
InChIKeyOPQGFIAVPSXOBO-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.81
Rot. Bonds8

About 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol

3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol (PubChem CID 2422) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
PubChem CID2422
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21
InChIInChI=1S/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23)
InChIKeyOPQGFIAVPSXOBO-UHFFFAOYSA-N
XLogP2.81
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzylaminopurine
CID 62389
Roscovitine
CID 160355
Olomoucine
CID 4592
Benzyladenosine
CID 92208
Purvalanol A
CID 456214
6-benzylamino-9-(2-tetrahydropyranyl)-9H-purine
CID 16834
Fadraciclib
CID 24983461
2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol
CID 2856
9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
(R)-Pia
CID 93205
N-(2-phenylethyl)-9H-purin-6-amine
CID 756669

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol (CID 2422) is 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol is CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21.
What is the InChIKey of 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol?
The InChIKey is OPQGFIAVPSXOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol?
3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol has a molecular weight of 340.43 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 2422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).