tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate

C20H26ClN5O2S — CID 167464944

IUPACtert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCN(c2cnc(Sc3cccc(N)c3Cl)cn2)C1
InChIInChI=1S/C20H26ClN5O2S/c1-20(2,3)28-19(27)25-9-13-7-8-26(12-13)16-10-24-17(11-23-16)29-15-6-4-5-14(22)18(15)21/h4-6,10-11,13H,7-9,12,22H2,1-3H3,(H,25,27)/t13-/m1/s1
InChIKeyFRDAAHJKJFCGJQ-CYBMUJFWSA-N
MW435.98 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 167464944) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID167464944
Molecular FormulaC20H26ClN5O2S
Molecular Weight435.98 g/mol
Exact Mass435.15
IUPAC Nametert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCN(c2cnc(Sc3cccc(N)c3Cl)cn2)C1
InChIInChI=1S/C20H26ClN5O2S/c1-20(2,3)28-19(27)25-9-13-7-8-26(12-13)16-10-24-17(11-23-16)29-15-6-4-5-14(22)18(15)21/h4-6,10-11,13H,7-9,12,22H2,1-3H3,(H,25,27)/t13-/m1/s1
InChIKeyFRDAAHJKJFCGJQ-CYBMUJFWSA-N
XLogP4.21
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate (CID 167464944) is tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCN(c2cnc(Sc3cccc(N)c3Cl)cn2)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is FRDAAHJKJFCGJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-20(2,3)28-19(27)25-9-13-7-8-26(12-13)16-10-24-17(11-23-16)29-15-6-4-5-14(22)18(15)21/h4-6,10-11,13H,7-9,12,22H2,1-3H3,(H,25,27)/t13-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 435.98 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 167464944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).