dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate

C16H20N4O4 — CID 167973590

IUPACdimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate
SMILESCCc1c[nH]c2ncnc(N3CC(C(=O)OC)C(C(=O)OC)C3)c12
InChIInChI=1S/C16H20N4O4/c1-4-9-5-17-13-12(9)14(19-8-18-13)20-6-10(15(21)23-2)11(7-20)16(22)24-3/h5,8,10-11H,4,6-7H2,1-3H3,(H,17,18,19)
InChIKeyZEHYPUVIAYIIMA-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.92
Rot. Bonds4

About dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate

dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate (PubChem CID 167973590) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate
PubChem CID167973590
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Namedimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate
SMILESCCc1c[nH]c2ncnc(N3CC(C(=O)OC)C(C(=O)OC)C3)c12
InChIInChI=1S/C16H20N4O4/c1-4-9-5-17-13-12(9)14(19-8-18-13)20-6-10(15(21)23-2)11(7-20)16(22)24-3/h5,8,10-11H,4,6-7H2,1-3H3,(H,17,18,19)
InChIKeyZEHYPUVIAYIIMA-UHFFFAOYSA-N
XLogP0.92
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate with MolForge

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Related Compounds

1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167868077
5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167781154
5-ethyl-4-(3-propan-2-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167944927
5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167950947
4-(2,5-dihydropyrrol-1-yl)-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 167791688
5-ethyl-4-(3-methoxy-3-methylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167797899
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(methoxymethyl)azetidin-3-ol
CID 167859747
5-ethyl-4-(3-methylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167907366
5-ethyl-4-[4-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167867661
2-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]propan-2-ol
CID 167813431
methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate
CID 167908892
3-cyclopropyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167819507

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate (CID 167973590) is dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate is CCc1c[nH]c2ncnc(N3CC(C(=O)OC)C(C(=O)OC)C3)c12.
What is the InChIKey of dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate?
The InChIKey is ZEHYPUVIAYIIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-4-9-5-17-13-12(9)14(19-8-18-13)20-6-10(15(21)23-2)11(7-20)16(22)24-3/h5,8,10-11H,4,6-7H2,1-3H3,(H,17,18,19).
What are the key properties of dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate?
dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate has a molecular weight of 332.36 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 167973590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).