3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

C20H24N6O2 — CID 58263523

IUPAC3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESC=CC(=O)CCN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC[C@H]1C
InChIInChI=1S/C20H24N6O2/c1-3-15(27)7-11-26(20-16-5-9-22-19(16)23-13-24-20)17-12-25(10-6-14(17)2)18(28)4-8-21/h3,5,9,13-14,17H,1,4,6-7,10-12H2,2H3,(H,22,23,24)/t14-,17?/m1/s1
InChIKeyUESHLKULQFODCR-XPCCGILXSA-N
MW380.45 g/mol
LogP2.06
Rot. Bonds7

About 3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 58263523) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID58263523
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESC=CC(=O)CCN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC[C@H]1C
InChIInChI=1S/C20H24N6O2/c1-3-15(27)7-11-26(20-16-5-9-22-19(16)23-13-24-20)17-12-25(10-6-14(17)2)18(28)4-8-21/h3,5,9,13-14,17H,1,4,6-7,10-12H2,2H3,(H,22,23,24)/t14-,17?/m1/s1
InChIKeyUESHLKULQFODCR-XPCCGILXSA-N
XLogP2.06
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R)-4-methyl-3-[(5-methyl-3-oxohex-4-enyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 58263645
1-[2-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetyl]cyclopropane-1-carbonitrile
CID 126513932
3-[4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 158802221
3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537185
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile)
CID 167673857
bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159719643
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
3-[(4R)-3-[[(E)-but-2-enyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile;carbon dioxide;2,2-dimethyl-3-[(4R)-4-methyl-3-[(4-methyl-2-oxopent-3-enyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(4R)-3-[[2-(1-isocyanocyclopropyl)-2-oxoethyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile;3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(4R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-prop-2-enoylpiperidin-1-yl]-3-oxopropanenitrile
CID 157096625
3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537085
3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 75060862
methane;3-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159108542
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (CID 58263523) is 3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is C=CC(=O)CCN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC[C@H]1C.
What is the InChIKey of 3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is UESHLKULQFODCR-XPCCGILXSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-3-15(27)7-11-26(20-16-5-9-22-19(16)23-13-24-20)17-12-25(10-6-14(17)2)18(28)4-8-21/h3,5,9,13-14,17H,1,4,6-7,10-12H2,2H3,(H,22,23,24)/t14-,17?/m1/s1.
What are the key properties of 3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 380.45 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 58263523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).