tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate

C21H28ClN5O3 — CID 168970522

IUPACtert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate
SMILESCCc1nc(C(N)=O)c(Nc2cccc([C@H](C)CNC(=O)OC(C)(C)C)c2)nc1Cl
InChIInChI=1S/C21H28ClN5O3/c1-6-15-17(22)27-19(16(26-15)18(23)28)25-14-9-7-8-13(10-14)12(2)11-24-20(29)30-21(3,4)5/h7-10,12H,6,11H2,1-5H3,(H2,23,28)(H,24,29)(H,25,27)/t12-/m1/s1
InChIKeyXCIWVDWTQRTQTM-GFCCVEGCSA-N
MW433.94 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate

tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate (PubChem CID 168970522) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate
PubChem CID168970522
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Nametert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate
SMILESCCc1nc(C(N)=O)c(Nc2cccc([C@H](C)CNC(=O)OC(C)(C)C)c2)nc1Cl
InChIInChI=1S/C21H28ClN5O3/c1-6-15-17(22)27-19(16(26-15)18(23)28)25-14-9-7-8-13(10-14)12(2)11-24-20(29)30-21(3,4)5/h7-10,12H,6,11H2,1-5H3,(H2,23,28)(H,24,29)(H,25,27)/t12-/m1/s1
InChIKeyXCIWVDWTQRTQTM-GFCCVEGCSA-N
XLogP4.16
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate
CID 168970557
3-[3-[(2R)-1-acetamidopropan-2-yl]anilino]-5,6-diethylpyrazine-2-carboxamide
CID 174051108
tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate
CID 167487352
3-[3-[(2R)-1-acetamidopropan-2-yl]anilino]-6-ethyl-5-(2-methylpropyl)pyrazine-2-carboxamide
CID 174053554
3-anilino-5-chloro-6-ethylpyrazine-2-carboxamide
CID 155756328
3-[3-(2-aminoethyl)anilino]-5-chloro-6-ethylpyrazine-2-carboxamide
CID 167487007
tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate
CID 170347316
5-chloro-6-ethyl-3-(4-ethyl-3-methylanilino)pyrazine-2-carboxamide
CID 158947283
tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 88569552
3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide
CID 168970643
5-chloro-6-ethyl-3-(2-methylsulfonylanilino)pyrazine-2-carboxamide
CID 88569686
tert-butyl N-[3-[3-(2-ethylbutylamino)phenyl]-3-hydroxypropyl]carbamate
CID 67296648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate (CID 168970522) is tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate is CCc1nc(C(N)=O)c(Nc2cccc([C@H](C)CNC(=O)OC(C)(C)C)c2)nc1Cl.
What is the InChIKey of tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate?
The InChIKey is XCIWVDWTQRTQTM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-6-15-17(22)27-19(16(26-15)18(23)28)25-14-9-7-8-13(10-14)12(2)11-24-20(29)30-21(3,4)5/h7-10,12H,6,11H2,1-5H3,(H2,23,28)(H,24,29)(H,25,27)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate?
tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate has a molecular weight of 433.94 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate is sourced from PubChem (CID 168970522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).