2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

C13H14ClFN4O2 — CID 167845282

IUPAC2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(NCC3(F)CCC3)nc(Cl)nc21
InChIInChI=1S/C13H14ClFN4O2/c14-12-17-10(16-7-13(15)3-1-4-13)8-2-5-19(6-9(20)21)11(8)18-12/h2,5H,1,3-4,6-7H2,(H,20,21)(H,16,17,18)
InChIKeyNIGPMKLZLICSRU-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (PubChem CID 167845282) has the molecular formula C13H14ClFN4O2 and a molecular weight of 312.73 g/mol. Its IUPAC name is 2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
PubChem CID167845282
Molecular FormulaC13H14ClFN4O2
Molecular Weight312.73 g/mol
Exact Mass312.08
IUPAC Name2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(NCC3(F)CCC3)nc(Cl)nc21
InChIInChI=1S/C13H14ClFN4O2/c14-12-17-10(16-7-13(15)3-1-4-13)8-2-5-19(6-9(20)21)11(8)18-12/h2,5H,1,3-4,6-7H2,(H,20,21)(H,16,17,18)
InChIKeyNIGPMKLZLICSRU-UHFFFAOYSA-N
XLogP2.47
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (CID 167845282) is 2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is O=C(O)Cn1ccc2c(NCC3(F)CCC3)nc(Cl)nc21.
What is the InChIKey of 2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The InChIKey is NIGPMKLZLICSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O2/c14-12-17-10(16-7-13(15)3-1-4-13)8-2-5-19(6-9(20)21)11(8)18-12/h2,5H,1,3-4,6-7H2,(H,20,21)(H,16,17,18).
What are the key properties of 2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid has a molecular weight of 312.73 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(1-fluorocyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is sourced from PubChem (CID 167845282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).