4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid

C23H24N4O3 — CID 44568190

IUPAC4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid
SMILESN#Cc1ncc2cc(COc3ccc(C(=O)O)cc3)n(CCC3CCCCC3)c2n1
InChIInChI=1S/C23H24N4O3/c24-13-21-25-14-18-12-19(15-30-20-8-6-17(7-9-20)23(28)29)27(22(18)26-21)11-10-16-4-2-1-3-5-16/h6-9,12,14,16H,1-5,10-11,15H2,(H,28,29)
InChIKeyHXZUIAMQFNWBQA-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.55
Rot. Bonds7

About 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid

4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid (PubChem CID 44568190) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid
PubChem CID44568190
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid
SMILESN#Cc1ncc2cc(COc3ccc(C(=O)O)cc3)n(CCC3CCCCC3)c2n1
InChIInChI=1S/C23H24N4O3/c24-13-21-25-14-18-12-19(15-30-20-8-6-17(7-9-20)23(28)29)27(22(18)26-21)11-10-16-4-2-1-3-5-16/h6-9,12,14,16H,1-5,10-11,15H2,(H,28,29)
InChIKeyHXZUIAMQFNWBQA-UHFFFAOYSA-N
XLogP4.55
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid (CID 44568190) is 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid is N#Cc1ncc2cc(COc3ccc(C(=O)O)cc3)n(CCC3CCCCC3)c2n1.
What is the InChIKey of 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid?
The InChIKey is HXZUIAMQFNWBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c24-13-21-25-14-18-12-19(15-30-20-8-6-17(7-9-20)23(28)29)27(22(18)26-21)11-10-16-4-2-1-3-5-16/h6-9,12,14,16H,1-5,10-11,15H2,(H,28,29).
What are the key properties of 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid?
4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid is sourced from PubChem (CID 44568190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).