methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate

C15H20N4O2 — CID 167845501

IUPACmethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
SMILESCCc1c[nH]c2ncnc(N3CCC(C)(C(=O)OC)C3)c12
InChIInChI=1S/C15H20N4O2/c1-4-10-7-16-12-11(10)13(18-9-17-12)19-6-5-15(2,8-19)14(20)21-3/h7,9H,4-6,8H2,1-3H3,(H,16,17,18)
InChIKeyLJUSVYVUERJVTQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.91
Rot. Bonds3

About methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate

methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate (PubChem CID 167845501) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
PubChem CID167845501
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namemethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
SMILESCCc1c[nH]c2ncnc(N3CCC(C)(C(=O)OC)C3)c12
InChIInChI=1S/C15H20N4O2/c1-4-10-7-16-12-11(10)13(18-9-17-12)19-6-5-15(2,8-19)14(20)21-3/h7,9H,4-6,8H2,1-3H3,(H,16,17,18)
InChIKeyLJUSVYVUERJVTQ-UHFFFAOYSA-N
XLogP1.91
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 167751259
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
dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate
CID 167973590
4-cyclobutyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol
CID 167770192
4-cyclohexyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol
CID 167879818
6-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-9-amine
CID 167944379
3-cyclopropyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167819507
N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 69237605
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
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167868077

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate (CID 167845501) is methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate is CCc1c[nH]c2ncnc(N3CCC(C)(C(=O)OC)C3)c12.
What is the InChIKey of methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate?
The InChIKey is LJUSVYVUERJVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-10-7-16-12-11(10)13(18-9-17-12)19-6-5-15(2,8-19)14(20)21-3/h7,9H,4-6,8H2,1-3H3,(H,16,17,18).
What are the key properties of methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate?
methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 167845501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).