N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide

C17H22N6O2 — CID 122683205

IUPACN-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide
SMILESC=CC(=O)N1CC(Nc2ncnc3[nH]ccc23)CCC1CNC(C)=O
InChIInChI=1S/C17H22N6O2/c1-3-15(25)23-9-12(4-5-13(23)8-19-11(2)24)22-17-14-6-7-18-16(14)20-10-21-17/h3,6-7,10,12-13H,1,4-5,8-9H2,2H3,(H,19,24)(H2,18,20,21,22)
InChIKeyVVJJREWVFZOZJG-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.05
Rot. Bonds5

About N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide

N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide (PubChem CID 122683205) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide
PubChem CID122683205
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide
SMILESC=CC(=O)N1CC(Nc2ncnc3[nH]ccc23)CCC1CNC(C)=O
InChIInChI=1S/C17H22N6O2/c1-3-15(25)23-9-12(4-5-13(23)8-19-11(2)24)22-17-14-6-7-18-16(14)20-10-21-17/h3,6-7,10,12-13H,1,4-5,8-9H2,2H3,(H,19,24)(H2,18,20,21,22)
InChIKeyVVJJREWVFZOZJG-UHFFFAOYSA-N
XLogP1.05
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 155177833
[(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate
CID 122673999
1-[(3S,5R)-3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 118115718
1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 126764270
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 118115469
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
N-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]acetamide
CID 136522623
1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 146365495
1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one
CID 118115804
N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155773580
2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 56968326

Frequently Asked Questions

What is the IUPAC name of N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide (CID 122683205) is N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide is C=CC(=O)N1CC(Nc2ncnc3[nH]ccc23)CCC1CNC(C)=O.
What is the InChIKey of N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide?
The InChIKey is VVJJREWVFZOZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-3-15(25)23-9-12(4-5-13(23)8-19-11(2)24)22-17-14-6-7-18-16(14)20-10-21-17/h3,6-7,10,12-13H,1,4-5,8-9H2,2H3,(H,19,24)(H2,18,20,21,22).
What are the key properties of N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide?
N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide has a molecular weight of 342.40 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide is sourced from PubChem (CID 122683205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).