4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane

C22H42N4O2S — CID 156639423

IUPAC4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane
SMILESCC.CC1(C)CC(CCCNc2cccc(SN)n2)CN1C=O.COC(C)(C)C
InChIInChI=1S/C15H24N4OS.C5H12O.C2H6/c1-15(2)9-12(10-19(15)11-20)5-4-8-17-13-6-3-7-14(18-13)21-16;1-5(2,3)6-4;1-2/h3,6-7,11-12H,4-5,8-10,16H2,1-2H3,(H,17,18);1-4H3;1-2H3
InChIKeyBSPDYCPTMHEPEA-UHFFFAOYSA-N
MW426.67 g/mol
LogP4.95
Rot. Bonds7

About 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane

4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane (PubChem CID 156639423) has the molecular formula C22H42N4O2S and a molecular weight of 426.67 g/mol. Its IUPAC name is 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane
PubChem CID156639423
Molecular FormulaC22H42N4O2S
Molecular Weight426.67 g/mol
Exact Mass426.30
IUPAC Name4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane
SMILESCC.CC1(C)CC(CCCNc2cccc(SN)n2)CN1C=O.COC(C)(C)C
InChIInChI=1S/C15H24N4OS.C5H12O.C2H6/c1-15(2)9-12(10-19(15)11-20)5-4-8-17-13-6-3-7-14(18-13)21-16;1-5(2,3)6-4;1-2/h3,6-7,11-12H,4-5,8-10,16H2,1-2H3,(H,17,18);1-4H3;1-2H3
InChIKeyBSPDYCPTMHEPEA-UHFFFAOYSA-N
XLogP4.95
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.67
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate
CID 156639038
tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428361
CID 174029061
CID 174029061
tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane
CID 153336146
N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane
CID 156639270
tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428354
tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane
CID 153335967
(4R)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid
CID 139389304
tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 139416333
tert-butyl 4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428875
tert-butyl 4-[4-(3-aminosulfanylpyrazol-1-yl)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428627
tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide
CID 158303204

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane?
The IUPAC name of 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane (CID 156639423) is 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane.
What is the SMILES notation for 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane?
The canonical SMILES for 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane is CC.CC1(C)CC(CCCNc2cccc(SN)n2)CN1C=O.COC(C)(C)C.
What is the InChIKey of 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane?
The InChIKey is BSPDYCPTMHEPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS.C5H12O.C2H6/c1-15(2)9-12(10-19(15)11-20)5-4-8-17-13-6-3-7-14(18-13)21-16;1-5(2,3)6-4;1-2/h3,6-7,11-12H,4-5,8-10,16H2,1-2H3,(H,17,18);1-4H3;1-2H3.
What are the key properties of 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane?
4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane has a molecular weight of 426.67 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane is sourced from PubChem (CID 156639423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).