tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate

C27H36N6O5 — CID 167486876

IUPACtert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(Nc2nc(NC3CCOCC3)c(C3=CC3)nc2C(N)=O)c1
InChIInChI=1S/C27H36N6O5/c1-27(2,3)38-26(35)29-12-5-13-37-20-7-4-6-19(16-20)31-25-22(23(28)34)32-21(17-8-9-17)24(33-25)30-18-10-14-36-15-11-18/h4,6-8,16,18H,5,9-15H2,1-3H3,(H2,28,34)(H,29,35)(H2,30,31,33)
InChIKeyIJEYCDFDABRNPY-UHFFFAOYSA-N
MW524.62 g/mol
LogP3.99
Rot. Bonds11

About tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate

tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate (PubChem CID 167486876) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate
PubChem CID167486876
Molecular FormulaC27H36N6O5
Molecular Weight524.62 g/mol
Exact Mass524.27
IUPAC Nametert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(Nc2nc(NC3CCOCC3)c(C3=CC3)nc2C(N)=O)c1
InChIInChI=1S/C27H36N6O5/c1-27(2,3)38-26(35)29-12-5-13-37-20-7-4-6-19(16-20)31-25-22(23(28)34)32-21(17-8-9-17)24(33-25)30-18-10-14-36-15-11-18/h4,6-8,16,18H,5,9-15H2,1-3H3,(H2,28,34)(H,29,35)(H2,30,31,33)
InChIKeyIJEYCDFDABRNPY-UHFFFAOYSA-N
XLogP3.99
TPSA149.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-[[3-carbamoyl-5-cyclopropyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate
CID 167486917
6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide
CID 167486999
tert-butyl N-[3-[2-(oxolan-3-ylamino)ethoxy]phenyl]carbamate
CID 107243436
3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167487020
tert-butyl N-[2-[3-[(3-methylcyclobutyl)amino]phenoxy]ethyl]carbamate
CID 104860245
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167486829
6-ethyl-5-(oxan-4-ylamino)-3-[[2-[3-(prop-2-ynoylamino)propylamino]-4-pyridinyl]amino]pyrazine-2-carboxamide
CID 167487469
tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate
CID 103936436
tert-butyl N-[3-[2-(oxetan-3-ylamino)ethoxy]phenyl]carbamate
CID 107243444
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate (CID 167486876) is tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1cccc(Nc2nc(NC3CCOCC3)c(C3=CC3)nc2C(N)=O)c1.
What is the InChIKey of tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate?
The InChIKey is IJEYCDFDABRNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-27(2,3)38-26(35)29-12-5-13-37-20-7-4-6-19(16-20)31-25-22(23(28)34)32-21(17-8-9-17)24(33-25)30-18-10-14-36-15-11-18/h4,6-8,16,18H,5,9-15H2,1-3H3,(H2,28,34)(H,29,35)(H2,30,31,33).
What are the key properties of tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate?
tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate has a molecular weight of 524.62 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[3-carbamoyl-5-(cyclopropen-1-yl)-6-(oxan-4-ylamino)pyrazin-2-yl]amino]phenoxy]propyl]carbamate is sourced from PubChem (CID 167486876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).