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

C21H29ClN6O2S — CID 118248942

IUPACtert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C21H29ClN6O2S/c1-20(2,3)30-19(29)27-21(4)8-10-28(11-9-21)15-12-25-18(17(24)26-15)31-14-7-5-6-13(23)16(14)22/h5-7,12H,8-11,23H2,1-4H3,(H2,24,26)(H,27,29)
InChIKeyBKDDJGCNXHOTBB-UHFFFAOYSA-N
MW465.02 g/mol
LogP4.33
Rot. Bonds4

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

tert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 118248942) has the molecular formula C21H29ClN6O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is tert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID118248942
Molecular FormulaC21H29ClN6O2S
Molecular Weight465.02 g/mol
Exact Mass464.18
IUPAC Nametert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C21H29ClN6O2S/c1-20(2,3)30-19(29)27-21(4)8-10-28(11-9-21)15-12-25-18(17(24)26-15)31-14-7-5-6-13(23)16(14)22/h5-7,12H,8-11,23H2,1-4H3,(H2,24,26)(H,27,29)
InChIKeyBKDDJGCNXHOTBB-UHFFFAOYSA-N
XLogP4.33
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (CID 118248942) is tert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is BKDDJGCNXHOTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O2S/c1-20(2,3)30-19(29)27-21(4)8-10-28(11-9-21)15-12-25-18(17(24)26-15)31-14-7-5-6-13(23)16(14)22/h5-7,12H,8-11,23H2,1-4H3,(H2,24,26)(H,27,29).
What are the key properties of tert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 465.02 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 118248942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).