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

C14H18F3N5O3 — CID 175750405

IUPACN-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1nc2c(c(N3CCCC3)n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N5O.C2HF3O2/c1-8(18)14-12-15-10-7-13-6-9(10)11(16-12)17-4-2-3-5-17;3-2(4,5)1(6)7/h13H,2-7H2,1H3,(H,14,15,16,18);(H,6,7)
InChIKeyZKNSSUVVDQBKDU-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.27
Rot. Bonds2

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

N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 175750405) has the molecular formula C14H18F3N5O3 and a molecular weight of 361.32 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID175750405
Molecular FormulaC14H18F3N5O3
Molecular Weight361.32 g/mol
Exact Mass361.14
IUPAC NameN-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1nc2c(c(N3CCCC3)n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N5O.C2HF3O2/c1-8(18)14-12-15-10-7-13-6-9(10)11(16-12)17-4-2-3-5-17;3-2(4,5)1(6)7/h13H,2-7H2,1H3,(H,14,15,16,18);(H,6,7)
InChIKeyZKNSSUVVDQBKDU-UHFFFAOYSA-N
XLogP1.27
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid (CID 175750405) is N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1nc2c(c(N3CCCC3)n1)CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZKNSSUVVDQBKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O.C2HF3O2/c1-8(18)14-12-15-10-7-13-6-9(10)11(16-12)17-4-2-3-5-17;3-2(4,5)1(6)7/h13H,2-7H2,1H3,(H,14,15,16,18);(H,6,7).
What are the key properties of N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid?
N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 361.32 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175750405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).