tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate

C30H31N7O5 — CID 174233200

IUPACtert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate
SMILESCC(C)(C)OC(=O)NC(=O)Oc1ncnc2c1c(-c1ccc(N)c3nccn13)cn2C1CC(OCc2ccccc2)C1
InChIInChI=1S/C30H31N7O5/c1-30(2,3)42-29(39)35-28(38)41-27-24-21(23-10-9-22(31)25-32-11-12-36(23)25)15-37(26(24)33-17-34-27)19-13-20(14-19)40-16-18-7-5-4-6-8-18/h4-12,15,17,19-20H,13-14,16,31H2,1-3H3,(H,35,38,39)
InChIKeyODQXUUSYIJBWJJ-UHFFFAOYSA-N
MW569.62 g/mol
LogP5.27
Rot. Bonds6

About tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate

tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate (PubChem CID 174233200) has the molecular formula C30H31N7O5 and a molecular weight of 569.62 g/mol. Its IUPAC name is tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate
PubChem CID174233200
Molecular FormulaC30H31N7O5
Molecular Weight569.62 g/mol
Exact Mass569.24
IUPAC Nametert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate
SMILESCC(C)(C)OC(=O)NC(=O)Oc1ncnc2c1c(-c1ccc(N)c3nccn13)cn2C1CC(OCc2ccccc2)C1
InChIInChI=1S/C30H31N7O5/c1-30(2,3)42-29(39)35-28(38)41-27-24-21(23-10-9-22(31)25-32-11-12-36(23)25)15-37(26(24)33-17-34-27)19-13-20(14-19)40-16-18-7-5-4-6-8-18/h4-12,15,17,19-20H,13-14,16,31H2,1-3H3,(H,35,38,39)
InChIKeyODQXUUSYIJBWJJ-UHFFFAOYSA-N
XLogP5.27
TPSA147.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate with MolForge

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Related Compounds

tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171090991
tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 171091204
[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174233148
tert-butyl N-[5-(8-amino-3-methylimidazo[1,2-a]pyridin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171091177
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate
CID 68589815
tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate
CID 84820138
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea
CID 10300519
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
tert-butyl 5-[3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167461139
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-phenylmethoxycyclobutyl)oxyphenyl]propanoic acid
CID 123357266
benzyl 3-oxo-7-phenylmethoxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372780

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate?
The IUPAC name of tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate (CID 174233200) is tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate?
The canonical SMILES for tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate is CC(C)(C)OC(=O)NC(=O)Oc1ncnc2c1c(-c1ccc(N)c3nccn13)cn2C1CC(OCc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate?
The InChIKey is ODQXUUSYIJBWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O5/c1-30(2,3)42-29(39)35-28(38)41-27-24-21(23-10-9-22(31)25-32-11-12-36(23)25)15-37(26(24)33-17-34-27)19-13-20(14-19)40-16-18-7-5-4-6-8-18/h4-12,15,17,19-20H,13-14,16,31H2,1-3H3,(H,35,38,39).
What are the key properties of tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate?
tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate has a molecular weight of 569.62 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate is sourced from PubChem (CID 174233200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).