ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

C18H24N6O3 — CID 155272423

IUPACethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC(CC)CO)c3n2)cn1
InChIInChI=1S/C18H24N6O3/c1-3-13(12-25)9-23-6-5-14-7-19-18(22-17(14)23)21-15-8-20-24(10-15)11-16(26)27-4-2/h5-8,10,13,25H,3-4,9,11-12H2,1-2H3,(H,19,21,22)
InChIKeyCTTGMOLYFADVMG-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.95
Rot. Bonds9

About ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155272423) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155272423
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Nameethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC(CC)CO)c3n2)cn1
InChIInChI=1S/C18H24N6O3/c1-3-13(12-25)9-23-6-5-14-7-19-18(22-17(14)23)21-15-8-20-24(10-15)11-16(26)27-4-2/h5-8,10,13,25H,3-4,9,11-12H2,1-2H3,(H,19,21,22)
InChIKeyCTTGMOLYFADVMG-UHFFFAOYSA-N
XLogP1.95
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155272423) is ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(Nc2ncc3ccn(CC(CC)CO)c3n2)cn1.
What is the InChIKey of ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is CTTGMOLYFADVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-3-13(12-25)9-23-6-5-14-7-19-18(22-17(14)23)21-15-8-20-24(10-15)11-16(26)27-4-2/h5-8,10,13,25H,3-4,9,11-12H2,1-2H3,(H,19,21,22).
What are the key properties of ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 372.43 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155272423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).