methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate

C17H22N4O3 — CID 167908892

IUPACmethyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate
SMILESCCc1c[nH]c2ncnc(N3CC4(CCOCC4)C3C(=O)OC)c12
InChIInChI=1S/C17H22N4O3/c1-3-11-8-18-14-12(11)15(20-10-19-14)21-9-17(4-6-24-7-5-17)13(21)16(22)23-2/h8,10,13H,3-7,9H2,1-2H3,(H,18,19,20)
InChIKeyXUUYQSPUIPUDFT-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.68
Rot. Bonds3

About methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate

methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate (PubChem CID 167908892) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate
PubChem CID167908892
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Namemethyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate
SMILESCCc1c[nH]c2ncnc(N3CC4(CCOCC4)C3C(=O)OC)c12
InChIInChI=1S/C17H22N4O3/c1-3-11-8-18-14-12(11)15(20-10-19-14)21-9-17(4-6-24-7-5-17)13(21)16(22)23-2/h8,10,13H,3-7,9H2,1-2H3,(H,18,19,20)
InChIKeyXUUYQSPUIPUDFT-UHFFFAOYSA-N
XLogP1.68
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate with MolForge

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Related Compounds

dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate
CID 167973590
5-ethyl-4-(3-methoxy-3-methylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167797899
methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 167845501
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(methoxymethyl)azetidin-3-ol
CID 167859747
3-cyclopropyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167819507
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167868077
methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 167751259
5-ethyl-4-[4-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167867661
6-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-9-amine
CID 167944379
5-ethyl-N-(8-oxaspiro[4.5]decan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167799843
4-(2,5-dihydropyrrol-1-yl)-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 167791688
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-phenylazetidin-3-ol
CID 167891247

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate?
The IUPAC name of methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate (CID 167908892) is methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate.
What is the SMILES notation for methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate?
The canonical SMILES for methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate is CCc1c[nH]c2ncnc(N3CC4(CCOCC4)C3C(=O)OC)c12.
What is the InChIKey of methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate?
The InChIKey is XUUYQSPUIPUDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-11-8-18-14-12(11)15(20-10-19-14)21-9-17(4-6-24-7-5-17)13(21)16(22)23-2/h8,10,13H,3-7,9H2,1-2H3,(H,18,19,20).
What are the key properties of methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate?
methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane-3-carboxylate is sourced from PubChem (CID 167908892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).