3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile

C40H43N11O5 — CID 171457152

IUPAC3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile
SMILESN#CCC/N=C/C(=C\N)c1nc(Nc2ccc(C3CCN(CCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc2[nH]ccc12
InChIInChI=1S/C40H43N11O5/c41-14-2-15-43-24-27(23-42)35-30-11-16-45-36(30)49-40(48-35)46-28-7-5-25(6-8-28)26-12-18-50(19-13-26)20-22-56-21-17-44-31-4-1-3-29-34(31)39(55)51(38(29)54)32-9-10-33(52)47-37(32)53/h1,3-8,11,16,23-24,26,32,44H,2,9-10,12-13,15,17-22,42H2,(H,47,52,53)(H2,45,46,48,49)/b27-23+,43-24+
InChIKeyBOWJYOJKEASAHH-LMCPGDQXSA-N
MW757.86 g/mol
LogP3.69
Rot. Bonds15

About 3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile

3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile (PubChem CID 171457152) has the molecular formula C40H43N11O5 and a molecular weight of 757.86 g/mol. Its IUPAC name is 3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile
PubChem CID171457152
Molecular FormulaC40H43N11O5
Molecular Weight757.86 g/mol
Exact Mass757.34
IUPAC Name3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile
SMILESN#CCC/N=C/C(=C\N)c1nc(Nc2ccc(C3CCN(CCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc2[nH]ccc12
InChIInChI=1S/C40H43N11O5/c41-14-2-15-43-24-27(23-42)35-30-11-16-45-36(30)49-40(48-35)46-28-7-5-25(6-8-28)26-12-18-50(19-13-26)20-22-56-21-17-44-31-4-1-3-29-34(31)39(55)51(38(29)54)32-9-10-33(52)47-37(32)53/h1,3-8,11,16,23-24,26,32,44H,2,9-10,12-13,15,17-22,42H2,(H,47,52,53)(H2,45,46,48,49)/b27-23+,43-24+
InChIKeyBOWJYOJKEASAHH-LMCPGDQXSA-N
XLogP3.69
TPSA223.82 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.86
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 164588134
3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 164588079
4-[2-[2-[2-(4-aminopiperidin-1-yl)ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156865550
4-[3-[3-(4-aminopiperidin-1-yl)propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170395243
tert-butyl N-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]carbamate
CID 170395116
N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 162664975
tert-butyl N-[1-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propoxy]ethyl]piperidin-4-yl]carbamate
CID 170403947
4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 131999707
4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 166681219
2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 170175173
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-(methylideneamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 163291766
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(3-hydroxypropoxy)ethoxy]ethylamino]isoindole-1,3-dione
CID 166152544

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile?
The IUPAC name of 3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile (CID 171457152) is 3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile.
What is the SMILES notation for 3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile?
The canonical SMILES for 3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile is N#CCC/N=C/C(=C\N)c1nc(Nc2ccc(C3CCN(CCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc2[nH]ccc12.
What is the InChIKey of 3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile?
The InChIKey is BOWJYOJKEASAHH-LMCPGDQXSA-N. The full InChI is InChI=1S/C40H43N11O5/c41-14-2-15-43-24-27(23-42)35-30-11-16-45-36(30)49-40(48-35)46-28-7-5-25(6-8-28)26-12-18-50(19-13-26)20-22-56-21-17-44-31-4-1-3-29-34(31)39(55)51(38(29)54)32-9-10-33(52)47-37(32)53/h1,3-8,11,16,23-24,26,32,44H,2,9-10,12-13,15,17-22,42H2,(H,47,52,53)(H2,45,46,48,49)/b27-23+,43-24+.
What are the key properties of 3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile?
3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile has a molecular weight of 757.86 g/mol, XLogP of 3.69, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-amino-2-[2-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]prop-2-enylidene]amino]propanenitrile is sourced from PubChem (CID 171457152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).