4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C12H16F3N5O2 — CID 175750355

IUPAC4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc2c(c(N3CCCC3)n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15N5.C2HF3O2/c11-10-13-8-6-12-5-7(8)9(14-10)15-3-1-2-4-15;3-2(4,5)1(6)7/h12H,1-6H2,(H2,11,13,14);(H,6,7)
InChIKeyFYHHLKFPBNVAKH-UHFFFAOYSA-N
MW319.29 g/mol
LogP0.90
Rot. Bonds1

About 4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 175750355) has the molecular formula C12H16F3N5O2 and a molecular weight of 319.29 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID175750355
Molecular FormulaC12H16F3N5O2
Molecular Weight319.29 g/mol
Exact Mass319.13
IUPAC Name4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc2c(c(N3CCCC3)n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15N5.C2HF3O2/c11-10-13-8-6-12-5-7(8)9(14-10)15-3-1-2-4-15;3-2(4,5)1(6)7/h12H,1-6H2,(H2,11,13,14);(H,6,7)
InChIKeyFYHHLKFPBNVAKH-UHFFFAOYSA-N
XLogP0.90
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 175750355) is 4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Nc1nc2c(c(N3CCCC3)n1)CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FYHHLKFPBNVAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5.C2HF3O2/c11-10-13-8-6-12-5-7(8)9(14-10)15-3-1-2-4-15;3-2(4,5)1(6)7/h12H,1-6H2,(H2,11,13,14);(H,6,7).
What are the key properties of 4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 319.29 g/mol, XLogP of 0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175750355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).