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

C102H121N31O11 — CID 157096625

IUPAC3-[(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
SMILESC/C=C/CN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC[C@H]1C.C=CC(=O)CCN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC[C@H]1C.C=CC(=O)[C@@H]1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12.CC(C)=CC(=O)CN(c1ncnc2[nH]ccc12)C1CN(C(=O)C(C)(C)C#N)CC[C@H]1C.O=C=O.[C-]#[N+]C1(C(=O)CN(c2ncnc3[nH]ccc23)C2CN(C(=O)CC#N)CC[C@H]2C)CC1
InChIInChI=1S/C23H30N6O2.C21H23N7O2.C20H24N6O2.C19H24N6O.C18H20N6O2.CO2/c1-15(2)10-17(30)11-29(21-18-6-8-25-20(18)26-14-27-21)19-12-28(9-7-16(19)3)22(31)23(4,5)13-24;1-14-5-10-27(18(30)3-8-22)11-16(14)28(12-17(29)21(23-2)6-7-21)20-15-4-9-24-19(15)25-13-26-20;1-3-15(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;1-3-4-10-25(19-15-6-9-21-18(15)22-13-23-19)16-12-24(11-7-14(16)2)17(26)5-8-20;1-3-15(25)12-6-9-24(16(26)4-7-19)10-14(12)23(2)18-13-5-8-20-17(13)21-11-22-18;2-1-3/h6,8,10,14,16,19H,7,9,11-12H2,1-5H3,(H,25,26,27);4,9,13-14,16H,3,5-7,10-12H2,1H3,(H,24,25,26);3,5,9,13-14,17H,1,4,6-7,10-12H2,2H3,(H,22,23,24);3-4,6,9,13-14,16H,5,7,10-12H2,1-2H3,(H,21,22,23);3,5,8,11-12,14H,1,4,6,9-10H2,2H3,(H,20,21,22);/b;;;4-3+;;/t16-,19?;14-,16?;14-,17?;14-,16?;12-,14?;/m11111./s1
InChIKeyAFHARGNDEUOTPB-BRVOOSHJSA-N
MW1957.30 g/mol
LogP10.27
Rot. Bonds29

About 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

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 (PubChem CID 157096625) has the molecular formula C102H121N31O11 and a molecular weight of 1957.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID157096625
Molecular FormulaC102H121N31O11
Molecular Weight1957.30 g/mol
Exact Mass1955.99
IUPAC Name3-[(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
SMILESC/C=C/CN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC[C@H]1C.C=CC(=O)CCN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC[C@H]1C.C=CC(=O)[C@@H]1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12.CC(C)=CC(=O)CN(c1ncnc2[nH]ccc12)C1CN(C(=O)C(C)(C)C#N)CC[C@H]1C.O=C=O.[C-]#[N+]C1(C(=O)CN(c2ncnc3[nH]ccc23)C2CN(C(=O)CC#N)CC[C@H]2C)CC1
InChIInChI=1S/C23H30N6O2.C21H23N7O2.C20H24N6O2.C19H24N6O.C18H20N6O2.CO2/c1-15(2)10-17(30)11-29(21-18-6-8-25-20(18)26-14-27-21)19-12-28(9-7-16(19)3)22(31)23(4,5)13-24;1-14-5-10-27(18(30)3-8-22)11-16(14)28(12-17(29)21(23-2)6-7-21)20-15-4-9-24-19(15)25-13-26-20;1-3-15(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;1-3-4-10-25(19-15-6-9-21-18(15)22-13-23-19)16-12-24(11-7-14(16)2)17(26)5-8-20;1-3-15(25)12-6-9-24(16(26)4-7-19)10-14(12)23(2)18-13-5-8-20-17(13)21-11-22-18;2-1-3/h6,8,10,14,16,19H,7,9,11-12H2,1-5H3,(H,25,26,27);4,9,13-14,16H,3,5-7,10-12H2,1H3,(H,24,25,26);3,5,9,13-14,17H,1,4,6-7,10-12H2,2H3,(H,22,23,24);3-4,6,9,13-14,16H,5,7,10-12H2,1-2H3,(H,21,22,23);3,5,8,11-12,14H,1,4,6,9-10H2,2H3,(H,20,21,22);/b;;;4-3+;;/t16-,19?;14-,16?;14-,17?;14-,16?;12-,14?;/m11111./s1
InChIKeyAFHARGNDEUOTPB-BRVOOSHJSA-N
XLogP10.27
TPSA551.33 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001957.30
LogP ≤ 510.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
2,2-dimethyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 53320251
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
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-[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
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
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 75060862
tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate
CID 152646104
3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537185
(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 22282974

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/CN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC[C@H]1C.C=CC(=O)CCN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC[C@H]1C.C=CC(=O)[C@@H]1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12.CC(C)=CC(=O)CN(c1ncnc2[nH]ccc12)C1CN(C(=O)C(C)(C)C#N)CC[C@H]1C.O=C=O.[C-]#[N+]C1(C(=O)CN(c2ncnc3[nH]ccc23)C2CN(C(=O)CC#N)CC[C@H]2C)CC1.
What is the InChIKey of 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?
The InChIKey is AFHARGNDEUOTPB-BRVOOSHJSA-N. The full InChI is InChI=1S/C23H30N6O2.C21H23N7O2.C20H24N6O2.C19H24N6O.C18H20N6O2.CO2/c1-15(2)10-17(30)11-29(21-18-6-8-25-20(18)26-14-27-21)19-12-28(9-7-16(19)3)22(31)23(4,5)13-24;1-14-5-10-27(18(30)3-8-22)11-16(14)28(12-17(29)21(23-2)6-7-21)20-15-4-9-24-19(15)25-13-26-20;1-3-15(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;1-3-4-10-25(19-15-6-9-21-18(15)22-13-23-19)16-12-24(11-7-14(16)2)17(26)5-8-20;1-3-15(25)12-6-9-24(16(26)4-7-19)10-14(12)23(2)18-13-5-8-20-17(13)21-11-22-18;2-1-3/h6,8,10,14,16,19H,7,9,11-12H2,1-5H3,(H,25,26,27);4,9,13-14,16H,3,5-7,10-12H2,1H3,(H,24,25,26);3,5,9,13-14,17H,1,4,6-7,10-12H2,2H3,(H,22,23,24);3-4,6,9,13-14,16H,5,7,10-12H2,1-2H3,(H,21,22,23);3,5,8,11-12,14H,1,4,6,9-10H2,2H3,(H,20,21,22);/b;;;4-3+;;/t16-,19?;14-,16?;14-,17?;14-,16?;12-,14?;/m11111./s1.
What are the key properties of 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?
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 has a molecular weight of 1957.30 g/mol, XLogP of 10.27, 29 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157096625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).