3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide

C13H18F3N5O — CID 122327666

IUPAC3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
SMILESO=C(CC(F)(F)F)NCCNc1cc(N2CCCC2)ncn1
InChIInChI=1S/C13H18F3N5O/c14-13(15,16)8-12(22)18-4-3-17-10-7-11(20-9-19-10)21-5-1-2-6-21/h7,9H,1-6,8H2,(H,18,22)(H,17,19,20)
InChIKeyGBYCGPGJMORFJK-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.56
Rot. Bonds6

About 3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide

3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide (PubChem CID 122327666) has the molecular formula C13H18F3N5O and a molecular weight of 317.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
PubChem CID122327666
Molecular FormulaC13H18F3N5O
Molecular Weight317.32 g/mol
Exact Mass317.15
IUPAC Name3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
SMILESO=C(CC(F)(F)F)NCCNc1cc(N2CCCC2)ncn1
InChIInChI=1S/C13H18F3N5O/c14-13(15,16)8-12(22)18-4-3-17-10-7-11(20-9-19-10)21-5-1-2-6-21/h7,9H,1-6,8H2,(H,18,22)(H,17,19,20)
InChIKeyGBYCGPGJMORFJK-UHFFFAOYSA-N
XLogP1.56
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 122327457
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122327533
2-phenylmethoxy-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327629
2-cyclopropyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327986
2-methyl-N-[3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]propyl]propanamide
CID 100650371
4-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 122327670
2-(4-fluorophenoxy)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327933
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]quinoxaline-2-carboxamide
CID 122327585
3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide
CID 122327582
1-naphthalen-2-yl-3-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56920649
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-1-sulfonamide
CID 122327764
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327950

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide (CID 122327666) is 3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide is O=C(CC(F)(F)F)NCCNc1cc(N2CCCC2)ncn1.
What is the InChIKey of 3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The InChIKey is GBYCGPGJMORFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O/c14-13(15,16)8-12(22)18-4-3-17-10-7-11(20-9-19-10)21-5-1-2-6-21/h7,9H,1-6,8H2,(H,18,22)(H,17,19,20).
What are the key properties of 3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide has a molecular weight of 317.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide is sourced from PubChem (CID 122327666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).