1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid

C21H23FN4O2 — CID 175271705

IUPAC1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid
SMILESCCC(n1ccc2cnc(Nc3cccc(F)c3)nc21)C1(C(=O)O)CCCC1
InChIInChI=1S/C21H23FN4O2/c1-2-17(21(19(27)28)9-3-4-10-21)26-11-8-14-13-23-20(25-18(14)26)24-16-7-5-6-15(22)12-16/h5-8,11-13,17H,2-4,9-10H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyFNYIGTUPPPTZHR-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.91
Rot. Bonds6

About 1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid

1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid (PubChem CID 175271705) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid
PubChem CID175271705
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid
SMILESCCC(n1ccc2cnc(Nc3cccc(F)c3)nc21)C1(C(=O)O)CCCC1
InChIInChI=1S/C21H23FN4O2/c1-2-17(21(19(27)28)9-3-4-10-21)26-11-8-14-13-23-20(25-18(14)26)24-16-7-5-6-15(22)12-16/h5-8,11-13,17H,2-4,9-10H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyFNYIGTUPPPTZHR-UHFFFAOYSA-N
XLogP4.91
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid (CID 175271705) is 1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid is CCC(n1ccc2cnc(Nc3cccc(F)c3)nc21)C1(C(=O)O)CCCC1.
What is the InChIKey of 1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid?
The InChIKey is FNYIGTUPPPTZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-2-17(21(19(27)28)9-3-4-10-21)26-11-8-14-13-23-20(25-18(14)26)24-16-7-5-6-15(22)12-16/h5-8,11-13,17H,2-4,9-10H2,1H3,(H,27,28)(H,23,24,25).
What are the key properties of 1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid?
1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid has a molecular weight of 382.44 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 175271705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).