4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C17H25F6N5O4 — CID 155525278

IUPAC4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(N2CC[C@@H](N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N5.2C2HF3O2/c1-13(2,3)9-16-12-15-6-4-11(17-12)18-7-5-10(14)8-18;2*3-2(4,5)1(6)7/h4,6,10H,5,7-9,14H2,1-3H3,(H,15,16,17);2*(H,6,7)/t10-;;/m1../s1
InChIKeyOUXHKDXZJVBYCT-YQFADDPSSA-N
MW477.41 g/mol
LogP2.74
Rot. Bonds3

About 4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155525278) has the molecular formula C17H25F6N5O4 and a molecular weight of 477.41 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155525278
Molecular FormulaC17H25F6N5O4
Molecular Weight477.41 g/mol
Exact Mass477.18
IUPAC Name4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(N2CC[C@@H](N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N5.2C2HF3O2/c1-13(2,3)9-16-12-15-6-4-11(17-12)18-7-5-10(14)8-18;2*3-2(4,5)1(6)7/h4,6,10H,5,7-9,14H2,1-3H3,(H,15,16,17);2*(H,6,7)/t10-;;/m1../s1
InChIKeyOUXHKDXZJVBYCT-YQFADDPSSA-N
XLogP2.74
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

H4R partial agonist UR-DEBa176
CID 155513611
N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155516421
4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155512724
2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 155517879
2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155536508
N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155539096
N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155539458
4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155541279
N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155546798
N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155552060
4-[2-(2,2-Dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 155552101
2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155552340

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155525278) is 4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)CNc1nccc(N2CC[C@@H](N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OUXHKDXZJVBYCT-YQFADDPSSA-N. The full InChI is InChI=1S/C13H23N5.2C2HF3O2/c1-13(2,3)9-16-12-15-6-4-11(17-12)18-7-5-10(14)8-18;2*3-2(4,5)1(6)7/h4,6,10H,5,7-9,14H2,1-3H3,(H,15,16,17);2*(H,6,7)/t10-;;/m1../s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 477.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155525278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).