tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate

C21H30ClN5O3 — CID 168970557

IUPACtert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-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/C21H30ClN5O3/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/h7-10,12,18,28H,6,11,23H2,1-5H3,(H,24,29)(H,25,27)/t12-,18?/m0/s1
InChIKeyKFPJUYHAWADPRI-RSXQAXDFSA-N
MW435.96 g/mol
LogP4.01
Rot. Bonds7

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

tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate (PubChem CID 168970557) has the molecular formula C21H30ClN5O3 and a molecular weight of 435.96 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate
PubChem CID168970557
Molecular FormulaC21H30ClN5O3
Molecular Weight435.96 g/mol
Exact Mass435.20
IUPAC Nametert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-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/C21H30ClN5O3/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/h7-10,12,18,28H,6,11,23H2,1-5H3,(H,24,29)(H,25,27)/t12-,18?/m0/s1
InChIKeyKFPJUYHAWADPRI-RSXQAXDFSA-N
XLogP4.01
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate
CID 168970522
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
tert-butyl N-[3-[3-(2-ethylbutylamino)phenyl]-3-hydroxypropyl]carbamate
CID 67296648
amino-[3-[3-(2-aminoethyl)anilino]-6-ethyl-5-methylpyrazin-2-yl]methanol
CID 170422932
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[3-(4-chloro-4-hydroxyiminobutan-2-yl)phenyl]carbamate
CID 139349679
tert-butyl N-[3-(4-hydroxybutan-2-yl)phenyl]carbamate
CID 139349481
tert-butyl N-[3-[(2R)-4-hydroxybutan-2-yl]phenyl]carbamate
CID 139349721
tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate
CID 106591886
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate (CID 168970557) is tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-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-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate?
The InChIKey is KFPJUYHAWADPRI-RSXQAXDFSA-N. The full InChI is InChI=1S/C21H30ClN5O3/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/h7-10,12,18,28H,6,11,23H2,1-5H3,(H,24,29)(H,25,27)/t12-,18?/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate?
tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate has a molecular weight of 435.96 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate is sourced from PubChem (CID 168970557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).