tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate

C25H26FN5O2 — CID 57068633

IUPACtert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate
SMILESCC(Cc1ccc(-c2nc(Nc3cccc(F)c3)ncc2C#N)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H26FN5O2/c1-16(29-24(32)33-25(2,3)4)12-17-8-10-18(11-9-17)22-19(14-27)15-28-23(31-22)30-21-7-5-6-20(26)13-21/h5-11,13,15-16H,12H2,1-4H3,(H,29,32)(H,28,30,31)
InChIKeyOCWXOHBUICKLMS-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate

tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate (PubChem CID 57068633) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate
PubChem CID57068633
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Nametert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate
SMILESCC(Cc1ccc(-c2nc(Nc3cccc(F)c3)ncc2C#N)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H26FN5O2/c1-16(29-24(32)33-25(2,3)4)12-17-8-10-18(11-9-17)22-19(14-27)15-28-23(31-22)30-21-7-5-6-20(26)13-21/h5-11,13,15-16H,12H2,1-4H3,(H,29,32)(H,28,30,31)
InChIKeyOCWXOHBUICKLMS-UHFFFAOYSA-N
XLogP5.35
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 18516979
CID 18516979
CID 44430881
CID 44430881
CID 52952629
CID 52952629
CID 52952627
CID 52952627
CID 90654580
CID 90654580
CID 90681288
CID 90681288
CID 90681291
CID 90681291
CID 90681294
CID 90681294
CID 90681297
CID 90681297
CID 91800571
CID 91800571
CID 137631745
CID 137631745
CID 137651933
CID 137651933

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate (CID 57068633) is tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate is CC(Cc1ccc(-c2nc(Nc3cccc(F)c3)ncc2C#N)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is OCWXOHBUICKLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-16(29-24(32)33-25(2,3)4)12-17-8-10-18(11-9-17)22-19(14-27)15-28-23(31-22)30-21-7-5-6-20(26)13-21/h5-11,13,15-16H,12H2,1-4H3,(H,29,32)(H,28,30,31).
What are the key properties of tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 447.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[5-cyano-2-(3-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 57068633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).