3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol

C20H29FN4O — CID 134711360

IUPAC3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol
SMILESCC(Nc1ncc(F)c(N2CCCC2)n1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C20H29FN4O/c1-13(19-7-14-6-15(8-19)10-20(26,9-14)12-19)23-18-22-11-16(21)17(24-18)25-4-2-3-5-25/h11,13-15,26H,2-10,12H2,1H3,(H,22,23,24)
InChIKeyLOESVEVTVHEZGL-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.35
Rot. Bonds4

About 3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol

3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol (PubChem CID 134711360) has the molecular formula C20H29FN4O and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol.

Molecular Properties

Compound Name3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol
PubChem CID134711360
Molecular FormulaC20H29FN4O
Molecular Weight360.48 g/mol
Exact Mass360.23
IUPAC Name3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol
SMILESCC(Nc1ncc(F)c(N2CCCC2)n1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C20H29FN4O/c1-13(19-7-14-6-15(8-19)10-20(26,9-14)12-19)23-18-22-11-16(21)17(24-18)25-4-2-3-5-25/h11,13-15,26H,2-10,12H2,1H3,(H,22,23,24)
InChIKeyLOESVEVTVHEZGL-UHFFFAOYSA-N
XLogP3.35
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol?
The IUPAC name of 3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol (CID 134711360) is 3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol.
What is the SMILES notation for 3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol?
The canonical SMILES for 3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol is CC(Nc1ncc(F)c(N2CCCC2)n1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol?
The InChIKey is LOESVEVTVHEZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O/c1-13(19-7-14-6-15(8-19)10-20(26,9-14)12-19)23-18-22-11-16(21)17(24-18)25-4-2-3-5-25/h11,13-15,26H,2-10,12H2,1H3,(H,22,23,24).
What are the key properties of 3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol?
3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol has a molecular weight of 360.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol is sourced from PubChem (CID 134711360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).