(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile

C17H20N6O — CID 118115901

IUPAC(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile
SMILESCC/C=C(/C#N)C(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C17H20N6O/c1-2-4-12(9-18)17(24)23-8-3-5-13(10-23)22-16-14-6-7-19-15(14)20-11-21-16/h4,6-7,11,13H,2-3,5,8,10H2,1H3,(H2,19,20,21,22)/b12-4-/t13-/m1/s1
InChIKeyVFGFLBIGKQOBRE-TWEXNZEWSA-N
MW324.39 g/mol
LogP2.22
Rot. Bonds4

About (Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile

(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile (PubChem CID 118115901) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is (Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile
PubChem CID118115901
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile
SMILESCC/C=C(/C#N)C(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C17H20N6O/c1-2-4-12(9-18)17(24)23-8-3-5-13(10-23)22-16-14-6-7-19-15(14)20-11-21-16/h4,6-7,11,13H,2-3,5,8,10H2,1H3,(H2,19,20,21,22)/b12-4-/t13-/m1/s1
InChIKeyVFGFLBIGKQOBRE-TWEXNZEWSA-N
XLogP2.22
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile with MolForge

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Related Compounds

3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 56968326
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
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-[(3S)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 158351651
2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906701
2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 123213176
N-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]acetamide
CID 136522623
(E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile
CID 90225778
1-[(2S)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 155177833
3-[(3R)-3-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 162174537
1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 126764270

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile?
The IUPAC name of (Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile (CID 118115901) is (Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile.
What is the SMILES notation for (Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile?
The canonical SMILES for (Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile is CC/C=C(/C#N)C(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of (Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile?
The InChIKey is VFGFLBIGKQOBRE-TWEXNZEWSA-N. The full InChI is InChI=1S/C17H20N6O/c1-2-4-12(9-18)17(24)23-8-3-5-13(10-23)22-16-14-6-7-19-15(14)20-11-21-16/h4,6-7,11,13H,2-3,5,8,10H2,1H3,(H2,19,20,21,22)/b12-4-/t13-/m1/s1.
What are the key properties of (Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile?
(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile has a molecular weight of 324.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile is sourced from PubChem (CID 118115901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).