tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate

C25H35Cl2N7O2S — CID 121459787

IUPACtert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIInChI=1S/C25H35Cl2N7O2S/c1-25(2,3)36-24(35)30-11-7-5-4-6-9-29-10-8-12-34-22-20(21(28)31-16-32-22)33-23(34)37-19-14-17(26)13-18(27)15-19/h13-16,29H,4-12H2,1-3H3,(H,30,35)(H2,28,31,32)
InChIKeyBIHOQEALDUGPSQ-UHFFFAOYSA-N
MW568.58 g/mol
LogP5.93
Rot. Bonds13

About tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate

tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate (PubChem CID 121459787) has the molecular formula C25H35Cl2N7O2S and a molecular weight of 568.58 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate
PubChem CID121459787
Molecular FormulaC25H35Cl2N7O2S
Molecular Weight568.58 g/mol
Exact Mass567.19
IUPAC Nametert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIInChI=1S/C25H35Cl2N7O2S/c1-25(2,3)36-24(35)30-11-7-5-4-6-9-29-10-8-12-34-22-20(21(28)31-16-32-22)33-23(34)37-19-14-17(26)13-18(27)15-19/h13-16,29H,4-12H2,1-3H3,(H,30,35)(H2,28,31,32)
InChIKeyBIHOQEALDUGPSQ-UHFFFAOYSA-N
XLogP5.93
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.58
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate with MolForge

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Related Compounds

6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid
CID 175285876
N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide
CID 90073502
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
CID 16737867
tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate
CID 16737330
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
[1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 90072922
8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane
CID 162531596
7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide
CID 25070515
(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90791246
tert-butyl N-[2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 118063270
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
CID 68653127

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate (CID 121459787) is tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21.
What is the InChIKey of tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate?
The InChIKey is BIHOQEALDUGPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35Cl2N7O2S/c1-25(2,3)36-24(35)30-11-7-5-4-6-9-29-10-8-12-34-22-20(21(28)31-16-32-22)33-23(34)37-19-14-17(26)13-18(27)15-19/h13-16,29H,4-12H2,1-3H3,(H,30,35)(H2,28,31,32).
What are the key properties of tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate?
tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate has a molecular weight of 568.58 g/mol, XLogP of 5.93, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate is sourced from PubChem (CID 121459787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).