2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine

C14H15F3N4 — CID 170785098

IUPAC2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1c[nH]c2nc(CC3CC4(CNC4)C3)ncc12
InChIInChI=1S/C14H15F3N4/c15-14(16,17)10-5-20-12-9(10)4-19-11(21-12)1-8-2-13(3-8)6-18-7-13/h4-5,8,18H,1-3,6-7H2,(H,19,20,21)
InChIKeyOXNJUEZRFJBWBN-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.52
Rot. Bonds2

About 2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine

2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 170785098) has the molecular formula C14H15F3N4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID170785098
Molecular FormulaC14H15F3N4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1c[nH]c2nc(CC3CC4(CNC4)C3)ncc12
InChIInChI=1S/C14H15F3N4/c15-14(16,17)10-5-20-12-9(10)4-19-11(21-12)1-8-2-13(3-8)6-18-7-13/h4-5,8,18H,1-3,6-7H2,(H,19,20,21)
InChIKeyOXNJUEZRFJBWBN-UHFFFAOYSA-N
XLogP2.52
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 170785098) is 2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine is FC(F)(F)c1c[nH]c2nc(CC3CC4(CNC4)C3)ncc12.
What is the InChIKey of 2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is OXNJUEZRFJBWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4/c15-14(16,17)10-5-20-12-9(10)4-19-11(21-12)1-8-2-13(3-8)6-18-7-13/h4-5,8,18H,1-3,6-7H2,(H,19,20,21).
What are the key properties of 2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 296.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azaspiro[3.3]heptan-6-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 170785098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).