tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate

C28H33N5O4 — CID 146934796

IUPACtert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate
SMILESCCc1c(Nc2ccc(OCCOC)cc2)ncc(C#N)c1Nc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H33N5O4/c1-6-24-25(31-21-8-7-9-22(16-21)33-27(34)37-28(2,3)4)19(17-29)18-30-26(24)32-20-10-12-23(13-11-20)36-15-14-35-5/h7-13,16,18H,6,14-15H2,1-5H3,(H,33,34)(H2,30,31,32)
InChIKeyAFSDWNYQYNGSHW-UHFFFAOYSA-N
MW503.60 g/mol
LogP6.38
Rot. Bonds10

About tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate

tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate (PubChem CID 146934796) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate
PubChem CID146934796
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Nametert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate
SMILESCCc1c(Nc2ccc(OCCOC)cc2)ncc(C#N)c1Nc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H33N5O4/c1-6-24-25(31-21-8-7-9-22(16-21)33-27(34)37-28(2,3)4)19(17-29)18-30-26(24)32-20-10-12-23(13-11-20)36-15-14-35-5/h7-13,16,18H,6,14-15H2,1-5H3,(H,33,34)(H2,30,31,32)
InChIKeyAFSDWNYQYNGSHW-UHFFFAOYSA-N
XLogP6.38
TPSA117.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate (CID 146934796) is tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate is CCc1c(Nc2ccc(OCCOC)cc2)ncc(C#N)c1Nc1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate?
The InChIKey is AFSDWNYQYNGSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-6-24-25(31-21-8-7-9-22(16-21)33-27(34)37-28(2,3)4)19(17-29)18-30-26(24)32-20-10-12-23(13-11-20)36-15-14-35-5/h7-13,16,18H,6,14-15H2,1-5H3,(H,33,34)(H2,30,31,32).
What are the key properties of tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate?
tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate has a molecular weight of 503.60 g/mol, XLogP of 6.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-cyano-3-ethyl-2-[4-(2-methoxyethoxy)anilino]-4-pyridinyl]amino]phenyl]carbamate is sourced from PubChem (CID 146934796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).