4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine

C12H12ClF3N4O — CID 46206439

IUPAC4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
SMILESFC(F)(F)Cn1ccc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C12H12ClF3N4O/c13-11-17-9(19-3-5-21-6-4-19)8-1-2-20(10(8)18-11)7-12(14,15)16/h1-2H,3-7H2
InChIKeyOVVBXDSPBDQHSQ-UHFFFAOYSA-N
MW320.70 g/mol
LogP2.48
Rot. Bonds2

About 4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine

4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine (PubChem CID 46206439) has the molecular formula C12H12ClF3N4O and a molecular weight of 320.70 g/mol. Its IUPAC name is 4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
PubChem CID46206439
Molecular FormulaC12H12ClF3N4O
Molecular Weight320.70 g/mol
Exact Mass320.07
IUPAC Name4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
SMILESFC(F)(F)Cn1ccc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C12H12ClF3N4O/c13-11-17-9(19-3-5-21-6-4-19)8-1-2-20(10(8)18-11)7-12(14,15)16/h1-2H,3-7H2
InChIKeyOVVBXDSPBDQHSQ-UHFFFAOYSA-N
XLogP2.48
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine (CID 46206439) is 4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine is FC(F)(F)Cn1ccc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of 4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine?
The InChIKey is OVVBXDSPBDQHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4O/c13-11-17-9(19-3-5-21-6-4-19)8-1-2-20(10(8)18-11)7-12(14,15)16/h1-2H,3-7H2.
What are the key properties of 4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine?
4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine has a molecular weight of 320.70 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 46206439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).