tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate

C28H31N5O4 — CID 67114689

IUPACtert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C28H31N5O4/c1-28(2,3)37-27(34)31-18-19-4-7-22(8-5-19)32-26-30-13-10-24(33-26)20-6-9-25(21(16-20)17-29)36-23-11-14-35-15-12-23/h4-10,13,16,23H,11-12,14-15,18H2,1-3H3,(H,31,34)(H,30,32,33)
InChIKeyLJMBDXRALBCXNK-UHFFFAOYSA-N
MW501.59 g/mol
LogP5.34
Rot. Bonds7

About tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate

tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate (PubChem CID 67114689) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
PubChem CID67114689
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Nametert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C28H31N5O4/c1-28(2,3)37-27(34)31-18-19-4-7-22(8-5-19)32-26-30-13-10-24(33-26)20-6-9-25(21(16-20)17-29)36-23-11-14-35-15-12-23/h4-10,13,16,23H,11-12,14-15,18H2,1-3H3,(H,31,34)(H,30,32,33)
InChIKeyLJMBDXRALBCXNK-UHFFFAOYSA-N
XLogP5.34
TPSA118.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate (CID 67114689) is tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate?
The InChIKey is LJMBDXRALBCXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-28(2,3)37-27(34)31-18-19-4-7-22(8-5-19)32-26-30-13-10-24(33-26)20-6-9-25(21(16-20)17-29)36-23-11-14-35-15-12-23/h4-10,13,16,23H,11-12,14-15,18H2,1-3H3,(H,31,34)(H,30,32,33).
What are the key properties of tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate has a molecular weight of 501.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 67114689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).