tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate

C23H28BrN5O4 — CID 154702275

IUPACtert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)C4)nc3n2)cc1Br
InChIInChI=1S/C23H28BrN5O4/c1-23(2,3)33-22(31)25-15-5-7-28(11-15)20-6-8-29-12-18(26-21(29)27-20)16-10-17(24)19(32-4)9-14(16)13-30/h6,8-10,12,15,30H,5,7,11,13H2,1-4H3,(H,25,31)
InChIKeyIHHCIOFAIKSQFR-UHFFFAOYSA-N
MW518.41 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate (PubChem CID 154702275) has the molecular formula C23H28BrN5O4 and a molecular weight of 518.41 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
PubChem CID154702275
Molecular FormulaC23H28BrN5O4
Molecular Weight518.41 g/mol
Exact Mass517.13
IUPAC Nametert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)C4)nc3n2)cc1Br
InChIInChI=1S/C23H28BrN5O4/c1-23(2,3)33-22(31)25-15-5-7-28(11-15)20-6-8-29-12-18(26-21(29)27-20)16-10-17(24)19(32-4)9-14(16)13-30/h6,8-10,12,15,30H,5,7,11,13H2,1-4H3,(H,25,31)
InChIKeyIHHCIOFAIKSQFR-UHFFFAOYSA-N
XLogP3.76
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-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

tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
CID 140914386
tert-butyl N-[1-[2-[5-cyano-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
CID 154702293
[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyrimidin-2-yl]-5-methoxyphenyl]methanol
CID 140914558
tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 140914371
tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
CID 176516114
tert-butyl N-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 133470611
tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 58972364
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[(3R)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 133492699
methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 113413422
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate (CID 154702275) is tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate is COc1cc(CO)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)C4)nc3n2)cc1Br.
What is the InChIKey of tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is IHHCIOFAIKSQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5O4/c1-23(2,3)33-22(31)25-15-5-7-28(11-15)20-6-8-29-12-18(26-21(29)27-20)16-10-17(24)19(32-4)9-14(16)13-30/h6,8-10,12,15,30H,5,7,11,13H2,1-4H3,(H,25,31).
What are the key properties of tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 518.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 154702275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).