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

C24H28N6O4 — CID 154702293

IUPACtert-butyl N-[1-[2-[5-cyano-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)cc1C#N
InChIInChI=1S/C24H28N6O4/c1-24(2,3)34-23(32)26-17-5-7-29(12-17)21-6-8-30-13-19(27-22(30)28-21)18-9-15(11-25)20(33-4)10-16(18)14-31/h6,8-10,13,17,31H,5,7,12,14H2,1-4H3,(H,26,32)
InChIKeyPZZVDGJGSVYFAA-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.87
Rot. Bonds5

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

tert-butyl N-[1-[2-[5-cyano-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate (PubChem CID 154702293) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[5-cyano-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[5-cyano-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
PubChem CID154702293
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Nametert-butyl N-[1-[2-[5-cyano-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)cc1C#N
InChIInChI=1S/C24H28N6O4/c1-24(2,3)34-23(32)26-17-5-7-29(12-17)21-6-8-30-13-19(27-22(30)28-21)18-9-15(11-25)20(33-4)10-16(18)14-31/h6,8-10,13,17,31H,5,7,12,14H2,1-4H3,(H,26,32)
InChIKeyPZZVDGJGSVYFAA-UHFFFAOYSA-N
XLogP2.87
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[1-[2-[5-bromo-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
CID 154702275
tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
CID 140914386
2,4-dimethoxy-5-(7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidin-2-yl)benzonitrile
CID 135335391
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyrimidin-2-yl]-5-methoxyphenyl]methanol
CID 140914558
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
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-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71503698
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[5-cyano-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-cyano-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate (CID 154702293) is tert-butyl N-[1-[2-[5-cyano-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-cyano-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-cyano-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)cc1C#N.
What is the InChIKey of tert-butyl N-[1-[2-[5-cyano-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is PZZVDGJGSVYFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-24(2,3)34-23(32)26-17-5-7-29(12-17)21-6-8-30-13-19(27-22(30)28-21)18-9-15(11-25)20(33-4)10-16(18)14-31/h6,8-10,13,17,31H,5,7,12,14H2,1-4H3,(H,26,32).
What are the key properties of tert-butyl N-[1-[2-[5-cyano-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-[5-cyano-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 464.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[5-cyano-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 154702293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).