tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate

C33H38ClN5O5 — CID 130271123

IUPACtert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(-c3ccnc(Nc4cc(Cl)ccc4OCCOC4CCCCO4)n3)cc(C#N)c21
InChIInChI=1S/C33H38ClN5O5/c1-32(2,3)44-31(40)39-20-33(4,5)24-17-21(16-22(19-35)29(24)39)25-11-12-36-30(37-25)38-26-18-23(34)9-10-27(26)41-14-15-43-28-8-6-7-13-42-28/h9-12,16-18,28H,6-8,13-15,20H2,1-5H3,(H,36,37,38)
InChIKeyKMKOPZSOLXNUEH-UHFFFAOYSA-N
MW620.15 g/mol
LogP7.37
Rot. Bonds8

About tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate

tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate (PubChem CID 130271123) has the molecular formula C33H38ClN5O5 and a molecular weight of 620.15 g/mol. Its IUPAC name is tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
PubChem CID130271123
Molecular FormulaC33H38ClN5O5
Molecular Weight620.15 g/mol
Exact Mass619.26
IUPAC Nametert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(-c3ccnc(Nc4cc(Cl)ccc4OCCOC4CCCCO4)n3)cc(C#N)c21
InChIInChI=1S/C33H38ClN5O5/c1-32(2,3)44-31(40)39-20-33(4,5)24-17-21(16-22(19-35)29(24)39)25-11-12-36-30(37-25)38-26-18-23(34)9-10-27(26)41-14-15-43-28-8-6-7-13-42-28/h9-12,16-18,28H,6-8,13-15,20H2,1-5H3,(H,36,37,38)
InChIKeyKMKOPZSOLXNUEH-UHFFFAOYSA-N
XLogP7.37
TPSA118.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.15
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate (CID 130271123) is tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2cc(-c3ccnc(Nc4cc(Cl)ccc4OCCOC4CCCCO4)n3)cc(C#N)c21.
What is the InChIKey of tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate?
The InChIKey is KMKOPZSOLXNUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O5/c1-32(2,3)44-31(40)39-20-33(4,5)24-17-21(16-22(19-35)29(24)39)25-11-12-36-30(37-25)38-26-18-23(34)9-10-27(26)41-14-15-43-28-8-6-7-13-42-28/h9-12,16-18,28H,6-8,13-15,20H2,1-5H3,(H,36,37,38).
What are the key properties of tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate?
tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate has a molecular weight of 620.15 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate is sourced from PubChem (CID 130271123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).