tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate

C25H35N6O4S+ — CID 91098489

IUPACtert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C25H34N6O4S/c1-25(2,3)35-24(32)30-11-8-16(9-12-30)10-13-31-15-27-21(26)20-22(31)29-23(28-20)36-19-14-17(33-4)6-7-18(19)34-5/h6-7,14-16H,8-13H2,1-5H3,(H2,26,28,29)/p+1
InChIKeyPVBRTHXLBTVPMH-UHFFFAOYSA-O
MW515.66 g/mol
LogP4.03
Rot. Bonds7

About tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 91098489) has the molecular formula C25H35N6O4S+ and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
PubChem CID91098489
Molecular FormulaC25H35N6O4S+
Molecular Weight515.66 g/mol
Exact Mass515.24
IUPAC Nametert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C25H34N6O4S/c1-25(2,3)35-24(32)30-11-8-16(9-12-30)10-13-31-15-27-21(26)20-22(31)29-23(28-20)36-19-14-17(33-4)6-7-18(19)34-5/h6-7,14-16H,8-13H2,1-5H3,(H2,26,28,29)/p+1
InChIKeyPVBRTHXLBTVPMH-UHFFFAOYSA-O
XLogP4.03
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
CID 91206711
4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
CID 90996983
6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile
CID 91534987
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 166174101
tert-butyl 4-[[1-(4-methoxyphenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113250404
tert-butyl 3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidine-1-carboxylate
CID 171807719
tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate
CID 123723111
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 66889503
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate
CID 139421073

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate (CID 91098489) is tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate is COc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is PVBRTHXLBTVPMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34N6O4S/c1-25(2,3)35-24(32)30-11-8-16(9-12-30)10-13-31-15-27-21(26)20-22(31)29-23(28-20)36-19-14-17(33-4)6-7-18(19)34-5/h6-7,14-16H,8-13H2,1-5H3,(H2,26,28,29)/p+1.
What are the key properties of tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 515.66 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 91098489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).