tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate

C16H18N4O3 — CID 156877045

IUPACtert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(-c2ccoc2)c2c(N)ncnc21
InChIInChI=1S/C16H18N4O3/c1-16(2,3)23-12(21)7-20-6-11(10-4-5-22-8-10)13-14(17)18-9-19-15(13)20/h4-6,8-9H,7H2,1-3H3,(H2,17,18,19)
InChIKeyHDYMBRCEPUHHQH-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate

tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate (PubChem CID 156877045) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
PubChem CID156877045
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Nametert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(-c2ccoc2)c2c(N)ncnc21
InChIInChI=1S/C16H18N4O3/c1-16(2,3)23-12(21)7-20-6-11(10-4-5-22-8-10)13-14(17)18-9-19-15(13)20/h4-6,8-9H,7H2,1-3H3,(H2,17,18,19)
InChIKeyHDYMBRCEPUHHQH-UHFFFAOYSA-N
XLogP2.62
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
CID 156877075
tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate
CID 156876855
[4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate
CID 57165586
tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate
CID 166517846
tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 166518017
methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
CID 134551047
4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid
CID 175364083
tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate
CID 156876944
tert-butyl N-[2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 118063270
1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
CID 162365122
tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 156876801
methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate
CID 156876931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate?
The IUPAC name of tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate (CID 156877045) is tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate is CC(C)(C)OC(=O)Cn1cc(-c2ccoc2)c2c(N)ncnc21.
What is the InChIKey of tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate?
The InChIKey is HDYMBRCEPUHHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-16(2,3)23-12(21)7-20-6-11(10-4-5-22-8-10)13-14(17)18-9-19-15(13)20/h4-6,8-9H,7H2,1-3H3,(H2,17,18,19).
What are the key properties of tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate?
tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate has a molecular weight of 314.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate is sourced from PubChem (CID 156877045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).