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

C21H30N6O — CID 6538918

IUPAC2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol
SMILESCCCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H30N6O/c1-4-5-11-17(13-28)24-21-25-19(22-12-16-9-7-6-8-10-16)18-20(26-21)27(14-23-18)15(2)3/h6-10,14-15,17,28H,4-5,11-13H2,1-3H3,(H2,22,24,25,26)
InChIKeyIJWYETULEOLNIO-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.98
Rot. Bonds10

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

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol (PubChem CID 6538918) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol
PubChem CID6538918
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol
SMILESCCCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H30N6O/c1-4-5-11-17(13-28)24-21-25-19(22-12-16-9-7-6-8-10-16)18-20(26-21)27(14-23-18)15(2)3/h6-10,14-15,17,28H,4-5,11-13H2,1-3H3,(H2,22,24,25,26)
InChIKeyIJWYETULEOLNIO-UHFFFAOYSA-N
XLogP3.98
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
2-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)ethan-1-ol
CID 6610355

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol?
The IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol (CID 6538918) is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol.
What is the SMILES notation for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol?
The canonical SMILES for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol is CCCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol?
The InChIKey is IJWYETULEOLNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-4-5-11-17(13-28)24-21-25-19(22-12-16-9-7-6-8-10-16)18-20(26-21)27(14-23-18)15(2)3/h6-10,14-15,17,28H,4-5,11-13H2,1-3H3,(H2,22,24,25,26).
What are the key properties of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol?
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol has a molecular weight of 382.51 g/mol, XLogP of 3.98, 10 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]hexan-1-ol is sourced from PubChem (CID 6538918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).