tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate

C37H40N8O3 — CID 142426877

IUPACtert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1
InChIInChI=1S/C37H40N8O3/c1-25-11-12-28(19-33(25)42-35-38-14-13-32(41-35)27-9-7-6-8-10-27)34(46)40-29-20-30(22-31(21-29)45-23-26(2)39-24-45)43-15-17-44(18-16-43)36(47)48-37(3,4)5/h6-14,19-24H,15-18H2,1-5H3,(H,40,46)(H,38,41,42)
InChIKeyVBFCBBOKHCMINI-UHFFFAOYSA-N
MW644.78 g/mol
LogP7.00
Rot. Bonds7

About tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 142426877) has the molecular formula C37H40N8O3 and a molecular weight of 644.78 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID142426877
Molecular FormulaC37H40N8O3
Molecular Weight644.78 g/mol
Exact Mass644.32
IUPAC Nametert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1
InChIInChI=1S/C37H40N8O3/c1-25-11-12-28(19-33(25)42-35-38-14-13-32(41-35)27-9-7-6-8-10-27)34(46)40-29-20-30(22-31(21-29)45-23-26(2)39-24-45)43-15-17-44(18-16-43)36(47)48-37(3,4)5/h6-14,19-24H,15-18H2,1-5H3,(H,40,46)(H,38,41,42)
InChIKeyVBFCBBOKHCMINI-UHFFFAOYSA-N
XLogP7.00
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate (CID 142426877) is tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.
What is the InChIKey of tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is VBFCBBOKHCMINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N8O3/c1-25-11-12-28(19-33(25)42-35-38-14-13-32(41-35)27-9-7-6-8-10-27)34(46)40-29-20-30(22-31(21-29)45-23-26(2)39-24-45)43-15-17-44(18-16-43)36(47)48-37(3,4)5/h6-14,19-24H,15-18H2,1-5H3,(H,40,46)(H,38,41,42).
What are the key properties of tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 644.78 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 142426877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).