tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate

C31H36N6O3 — CID 176646281

IUPACtert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(CC=Cc3cn4cc(-c5ccccc5O)nc4nc3N)cc2)CC1
InChIInChI=1S/C31H36N6O3/c1-31(2,3)40-30(39)36-17-15-35(16-18-36)19-23-13-11-22(12-14-23)7-6-8-24-20-37-21-26(33-29(37)34-28(24)32)25-9-4-5-10-27(25)38/h4-6,8-14,20-21,38H,7,15-19H2,1-3H3,(H2,32,33,34)
InChIKeyKLYKOUGJMSLMRK-UHFFFAOYSA-N
MW540.67 g/mol
LogP4.99
Rot. Bonds6

About tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 176646281) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID176646281
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Nametert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(CC=Cc3cn4cc(-c5ccccc5O)nc4nc3N)cc2)CC1
InChIInChI=1S/C31H36N6O3/c1-31(2,3)40-30(39)36-17-15-35(16-18-36)19-23-13-11-22(12-14-23)7-6-8-24-20-37-21-26(33-29(37)34-28(24)32)25-9-4-5-10-27(25)38/h4-6,8-14,20-21,38H,7,15-19H2,1-3H3,(H2,32,33,34)
InChIKeyKLYKOUGJMSLMRK-UHFFFAOYSA-N
XLogP4.99
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane
CID 143409782
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 53397861
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 168968757
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate (CID 176646281) is tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(CC=Cc3cn4cc(-c5ccccc5O)nc4nc3N)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is KLYKOUGJMSLMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-31(2,3)40-30(39)36-17-15-35(16-18-36)19-23-13-11-22(12-14-23)7-6-8-24-20-37-21-26(33-29(37)34-28(24)32)25-9-4-5-10-27(25)38/h4-6,8-14,20-21,38H,7,15-19H2,1-3H3,(H2,32,33,34).
What are the key properties of tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 540.67 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176646281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).