1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone

C15H17N5O — CID 141429270

IUPAC1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone
SMILESC#Cc1cn(C2CCN(C(C)=O)CC2)c2ncnc(N)c12
InChIInChI=1S/C15H17N5O/c1-3-11-8-20(15-13(11)14(16)17-9-18-15)12-4-6-19(7-5-12)10(2)21/h1,8-9,12H,4-7H2,2H3,(H2,16,17,18)
InChIKeyOPLBIWXKPJVWFQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.18
Rot. Bonds1

About 1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone

1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone (PubChem CID 141429270) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone
PubChem CID141429270
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC Name1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone
SMILESC#Cc1cn(C2CCN(C(C)=O)CC2)c2ncnc(N)c12
InChIInChI=1S/C15H17N5O/c1-3-11-8-20(15-13(11)14(16)17-9-18-15)12-4-6-19(7-5-12)10(2)21/h1,8-9,12H,4-7H2,2H3,(H2,16,17,18)
InChIKeyOPLBIWXKPJVWFQ-UHFFFAOYSA-N
XLogP1.18
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59633608
[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 142559953
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 67384385
(2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 138579625
1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 138463691
1-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 175353197
1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162728756
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
(4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732348
1-[(3S)-3-[4-amino-5-[2-[2-(azetidin-1-yl)-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973299
1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 162728758

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone (CID 141429270) is 1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone is C#Cc1cn(C2CCN(C(C)=O)CC2)c2ncnc(N)c12.
What is the InChIKey of 1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone?
The InChIKey is OPLBIWXKPJVWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-3-11-8-20(15-13(11)14(16)17-9-18-15)12-4-6-19(7-5-12)10(2)21/h1,8-9,12H,4-7H2,2H3,(H2,16,17,18).
What are the key properties of 1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone?
1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone has a molecular weight of 283.33 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 141429270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).