tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate

C23H27F3N6O3 — CID 58324752

IUPACtert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)C1
InChIInChI=1S/C23H27F3N6O3/c1-22(2,3)35-21(33)31-17-8-14(9-17)11-28-19-16(10-27)13-30-20(32-19)29-12-15-6-4-5-7-18(15)34-23(24,25)26/h4-7,13-14,17H,8-9,11-12H2,1-3H3,(H,31,33)(H2,28,29,30,32)
InChIKeyPRJWFRRNNQOMRR-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.57
Rot. Bonds8

About tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate

tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate (PubChem CID 58324752) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate
PubChem CID58324752
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Nametert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)C1
InChIInChI=1S/C23H27F3N6O3/c1-22(2,3)35-21(33)31-17-8-14(9-17)11-28-19-16(10-27)13-30-20(32-19)29-12-15-6-4-5-7-18(15)34-23(24,25)26/h4-7,13-14,17H,8-9,11-12H2,1-3H3,(H,31,33)(H2,28,29,30,32)
InChIKeyPRJWFRRNNQOMRR-UHFFFAOYSA-N
XLogP4.57
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate (CID 58324752) is tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)C1.
What is the InChIKey of tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate?
The InChIKey is PRJWFRRNNQOMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c1-22(2,3)35-21(33)31-17-8-14(9-17)11-28-19-16(10-27)13-30-20(32-19)29-12-15-6-4-5-7-18(15)34-23(24,25)26/h4-7,13-14,17H,8-9,11-12H2,1-3H3,(H,31,33)(H2,28,29,30,32).
What are the key properties of tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate?
tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate has a molecular weight of 492.50 g/mol, XLogP of 4.57, 8 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-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate is sourced from PubChem (CID 58324752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).