tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate

C26H28FN5O3 — CID 58716598

IUPACtert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C26H28FN5O3/c1-26(2,3)35-25(34)32-16-14-31(15-17-32)23(33)19-6-10-21(11-7-19)29-24-28-13-12-22(30-24)18-4-8-20(27)9-5-18/h4-13H,14-17H2,1-3H3,(H,28,29,30)
InChIKeyQGLVNKWETVHTMS-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 58716598) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
PubChem CID58716598
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Nametert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C26H28FN5O3/c1-26(2,3)35-25(34)32-16-14-31(15-17-32)23(33)19-6-10-21(11-7-19)29-24-28-13-12-22(30-24)18-4-8-20(27)9-5-18/h4-13H,14-17H2,1-3H3,(H,28,29,30)
InChIKeyQGLVNKWETVHTMS-UHFFFAOYSA-N
XLogP4.72
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 142946364
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate
CID 68585861
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
[4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 142145504
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 142946198
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 58716930
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate (CID 58716598) is tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is QGLVNKWETVHTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-26(2,3)35-25(34)32-16-14-31(15-17-32)23(33)19-6-10-21(11-7-19)29-24-28-13-12-22(30-24)18-4-8-20(27)9-5-18/h4-13H,14-17H2,1-3H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 58716598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).