tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate

C22H30ClN5O2S — CID 161362762

IUPACtert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
SMILESCC1(CC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C22H30ClN5O2S/c1-21(2,3)30-17(29)12-22(4)8-10-28(11-9-22)16-13-26-20(19(25)27-16)31-15-7-5-6-14(24)18(15)23/h5-7,13H,8-12,24H2,1-4H3,(H2,25,27)
InChIKeyRMVWYRWVFURMEZ-UHFFFAOYSA-N
MW464.04 g/mol
LogP4.78
Rot. Bonds5

About tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate

tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate (PubChem CID 161362762) has the molecular formula C22H30ClN5O2S and a molecular weight of 464.04 g/mol. Its IUPAC name is tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
PubChem CID161362762
Molecular FormulaC22H30ClN5O2S
Molecular Weight464.04 g/mol
Exact Mass463.18
IUPAC Nametert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
SMILESCC1(CC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C22H30ClN5O2S/c1-21(2,3)30-17(29)12-22(4)8-10-28(11-9-22)16-13-26-20(19(25)27-16)31-15-7-5-6-14(24)18(15)23/h5-7,13H,8-12,24H2,1-4H3,(H2,25,27)
InChIKeyRMVWYRWVFURMEZ-UHFFFAOYSA-N
XLogP4.78
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.04
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
CID 170088052
3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine
CID 144887467
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate
CID 134183133
6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;2,3-dichlorobenzenethiol
CID 162225489
3-(3-amino-2-ethylphenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine
CID 178154439
benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate
CID 167297054
3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 166112401
2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid
CID 146563046
1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
CID 177224466
tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171782778
1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one
CID 175919068
3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide
CID 118247982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate (CID 161362762) is tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate is CC1(CC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.
What is the InChIKey of tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate?
The InChIKey is RMVWYRWVFURMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2S/c1-21(2,3)30-17(29)12-22(4)8-10-28(11-9-22)16-13-26-20(19(25)27-16)31-15-7-5-6-14(24)18(15)23/h5-7,13H,8-12,24H2,1-4H3,(H2,25,27).
What are the key properties of tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate?
tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate has a molecular weight of 464.04 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate is sourced from PubChem (CID 161362762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).