1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone

C13H17N5O — CID 176575619

IUPAC1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
SMILESCC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C13H17N5O/c1-9(19)13(14)3-6-18(7-4-13)12-10-2-5-15-11(10)16-8-17-12/h2,5,8H,3-4,6-7,14H2,1H3,(H,15,16,17)
InChIKeyPUOZEOMBRXDNGR-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.84
Rot. Bonds2

About 1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone

1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone (PubChem CID 176575619) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
PubChem CID176575619
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
SMILESCC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C13H17N5O/c1-9(19)13(14)3-6-18(7-4-13)12-10-2-5-15-11(10)16-8-17-12/h2,5,8H,3-4,6-7,14H2,1H3,(H,15,16,17)
InChIKeyPUOZEOMBRXDNGR-UHFFFAOYSA-N
XLogP0.84
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[(4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141814
4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol
CID 142286757
4-(aminomethyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 59322288
4-amino-N-[(4-chlorophenyl)methylidene]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 176576811
4-amino-N-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 71089180
4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride
CID 164628301
4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine
CID 172779000
4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol
CID 178015306
4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141812
4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 68731425
4-(4,7-diazaspiro[2.6]nonan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 66653687
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone (CID 176575619) is 1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone is CC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone?
The InChIKey is PUOZEOMBRXDNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9(19)13(14)3-6-18(7-4-13)12-10-2-5-15-11(10)16-8-17-12/h2,5,8H,3-4,6-7,14H2,1H3,(H,15,16,17).
What are the key properties of 1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone?
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone has a molecular weight of 259.31 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone is sourced from PubChem (CID 176575619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).