tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate

C21H37N7O3 — CID 25021162

IUPACtert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate
SMILESCC(C)n1cnc2c(NCCCCCCNC(=O)OC(C)(C)C)nc(NCCO)nc21
InChIInChI=1S/C21H37N7O3/c1-15(2)28-14-25-16-17(26-19(23-12-13-29)27-18(16)28)22-10-8-6-7-9-11-24-20(30)31-21(3,4)5/h14-15,29H,6-13H2,1-5H3,(H,24,30)(H2,22,23,26,27)
InChIKeyOXQIKGQQLYDQBM-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.31
Rot. Bonds12

About tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate

tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate (PubChem CID 25021162) has the molecular formula C21H37N7O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate
PubChem CID25021162
Molecular FormulaC21H37N7O3
Molecular Weight435.57 g/mol
Exact Mass435.30
IUPAC Nametert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate
SMILESCC(C)n1cnc2c(NCCCCCCNC(=O)OC(C)(C)C)nc(NCCO)nc21
InChIInChI=1S/C21H37N7O3/c1-15(2)28-14-25-16-17(26-19(23-12-13-29)27-18(16)28)22-10-8-6-7-9-11-24-20(30)31-21(3,4)5/h14-15,29H,6-13H2,1-5H3,(H,24,30)(H2,22,23,26,27)
InChIKeyOXQIKGQQLYDQBM-UHFFFAOYSA-N
XLogP3.31
TPSA126.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-{[6-(cyclopentylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 10615524
((5-(6-(N,N-dimethylamino)purin-9-yl)pentoxy)carbonyl)-D-arginine
CID 9803764
2-(6-Cyclopentylamino-purin-9-yl)-ethanol
CID 15693950
6-Cyclohexylamino-9-{2-[(2-methoxy-ethyl)-methyl-amino]-ethyl}-9H-purine-2-carbonitrile
CID 11439739
2-[2-(2-Hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine
CID 71654228
9-isopropyl-6-(2-methoxy-ethylamino)-9H-purine-2-carboxylic acid isobutylamide
CID 44421840
2-(6-(cyclohexylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53317800
2-(6-morpholino-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53320437
2-(2-((tert-butoxycarbonyl)(pentyl)amino)-6-((tetrahydro-2H-pyran-4-yl)amino)-9H-purin-9-yl)acetic acid
CID 53320440
2-(6-(isobutylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53322971
2-(6-(cyclopentylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53324420
(2R)-2-[[6-(cyclopropylmethylamino)-9-propylpurin-2-yl]amino]butan-1-ol
CID 71457748

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate (CID 25021162) is tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate is CC(C)n1cnc2c(NCCCCCCNC(=O)OC(C)(C)C)nc(NCCO)nc21.
What is the InChIKey of tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate?
The InChIKey is OXQIKGQQLYDQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O3/c1-15(2)28-14-25-16-17(26-19(23-12-13-29)27-18(16)28)22-10-8-6-7-9-11-24-20(30)31-21(3,4)5/h14-15,29H,6-13H2,1-5H3,(H,24,30)(H2,22,23,26,27).
What are the key properties of tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate?
tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate has a molecular weight of 435.57 g/mol, XLogP of 3.31, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]amino]hexyl]carbamate is sourced from PubChem (CID 25021162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).