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

C26H31N7O5 — CID 171090991

IUPACtert-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(-c1ccc(N)c3nccn13)cn2C1COC1
InChIInChI=1S/C26H31N7O5/c1-25(2,3)37-23(34)33(24(35)38-26(4,5)6)22-19-16(18-8-7-17(27)20-28-9-10-31(18)20)11-32(15-12-36-13-15)21(19)29-14-30-22/h7-11,14-15H,12-13,27H2,1-6H3
InChIKeyQITUEVDMHCWWAU-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.58
Rot. Bonds3

About 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

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 (PubChem CID 171090991) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171090991
Molecular FormulaC26H31N7O5
Molecular Weight521.58 g/mol
Exact Mass521.24
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(-c1ccc(N)c3nccn13)cn2C1COC1
InChIInChI=1S/C26H31N7O5/c1-25(2,3)37-23(34)33(24(35)38-26(4,5)6)22-19-16(18-8-7-17(27)20-28-9-10-31(18)20)11-32(15-12-36-13-15)21(19)29-14-30-22/h7-11,14-15H,12-13,27H2,1-6H3
InChIKeyQITUEVDMHCWWAU-UHFFFAOYSA-N
XLogP4.58
TPSA139.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171090989
1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea
CID 171091188
1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea
CID 171090773
(2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid
CID 166758767
tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 178009589
[7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174233234
tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 71010414
1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171090738

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(-c1ccc(N)c3nccn13)cn2C1COC1.
What is the InChIKey of 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?
The InChIKey is QITUEVDMHCWWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-25(2,3)37-23(34)33(24(35)38-26(4,5)6)22-19-16(18-8-7-17(27)20-28-9-10-31(18)20)11-32(15-12-36-13-15)21(19)29-14-30-22/h7-11,14-15H,12-13,27H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 521.58 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 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-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171090991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).