1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid

C13H16F3N5O2 — CID 146014294

IUPAC1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCN(c2ncnc3[nH]ccc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N5.C2HF3O2/c12-8-2-5-16(6-3-8)11-9-1-4-13-10(9)14-7-15-11;3-2(4,5)1(6)7/h1,4,7-8H,2-3,5-6,12H2,(H,13,14,15);(H,6,7)
InChIKeyQGXGIWUVSUDATE-UHFFFAOYSA-N
MW331.30 g/mol
LogP1.52
Rot. Bonds1

About 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid

1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 146014294) has the molecular formula C13H16F3N5O2 and a molecular weight of 331.30 g/mol. Its IUPAC name is 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID146014294
Molecular FormulaC13H16F3N5O2
Molecular Weight331.30 g/mol
Exact Mass331.13
IUPAC Name1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCN(c2ncnc3[nH]ccc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N5.C2HF3O2/c12-8-2-5-16(6-3-8)11-9-1-4-13-10(9)14-7-15-11;3-2(4,5)1(6)7/h1,4,7-8H,2-3,5-6,12H2,(H,13,14,15);(H,6,7)
InChIKeyQGXGIWUVSUDATE-UHFFFAOYSA-N
XLogP1.52
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride
CID 166509639
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943
N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 57382810
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 141194031
4-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 146084212
4-(4-cyclopropylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 155974317
phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 66887998
phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 70808201

Frequently Asked Questions

What is the IUPAC name of 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 146014294) is 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid is NC1CCN(c2ncnc3[nH]ccc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QGXGIWUVSUDATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5.C2HF3O2/c12-8-2-5-16(6-3-8)11-9-1-4-13-10(9)14-7-15-11;3-2(4,5)1(6)7/h1,4,7-8H,2-3,5-6,12H2,(H,13,14,15);(H,6,7).
What are the key properties of 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 331.30 g/mol, XLogP of 1.52, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146014294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).