1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one

C13H19F2N5O — CID 154758154

IUPAC1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one
SMILESCN(Cc1nccc(N)n1)C1CCN(C(=O)C(C)(F)F)C1
InChIInChI=1S/C13H19F2N5O/c1-13(14,15)12(21)20-6-4-9(7-20)19(2)8-11-17-5-3-10(16)18-11/h3,5,9H,4,6-8H2,1-2H3,(H2,16,17,18)
InChIKeyXEUUEVBLGNXEMJ-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.75
Rot. Bonds4

About 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one

1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one (PubChem CID 154758154) has the molecular formula C13H19F2N5O and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one.

Molecular Properties

Compound Name1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one
PubChem CID154758154
Molecular FormulaC13H19F2N5O
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one
SMILESCN(Cc1nccc(N)n1)C1CCN(C(=O)C(C)(F)F)C1
InChIInChI=1S/C13H19F2N5O/c1-13(14,15)12(21)20-6-4-9(7-20)19(2)8-11-17-5-3-10(16)18-11/h3,5,9H,4,6-8H2,1-2H3,(H2,16,17,18)
InChIKeyXEUUEVBLGNXEMJ-UHFFFAOYSA-N
XLogP0.75
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one with MolForge

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Related Compounds

1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 129343373
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
CID 128973335
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
CID 129474779
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(4-fluoro-3,5-dimethylphenyl)methanone
CID 128970954
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 129476846
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-cyclopentyl-2-methylpropan-1-one
CID 128972702
[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 129473614
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(6-propan-2-yl-3-pyridinyl)methanone
CID 154799862
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 128990914
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 128990864
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 129478573
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 129478272

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one?
The IUPAC name of 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one (CID 154758154) is 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one.
What is the SMILES notation for 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one?
The canonical SMILES for 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one is CN(Cc1nccc(N)n1)C1CCN(C(=O)C(C)(F)F)C1.
What is the InChIKey of 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one?
The InChIKey is XEUUEVBLGNXEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N5O/c1-13(14,15)12(21)20-6-4-9(7-20)19(2)8-11-17-5-3-10(16)18-11/h3,5,9H,4,6-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one?
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one has a molecular weight of 299.33 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one is sourced from PubChem (CID 154758154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).