4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide

C41H41N11O5 — CID 155599183

IUPAC4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide
SMILESN#CC[C@H](C1CCCC1)n1cc(-c2nc(Nc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C41H41N11O5/c42-18-16-31(24-6-1-2-7-24)51-23-26(22-46-51)35-29-17-21-44-36(29)50-41(49-35)47-27-12-10-25(11-13-27)37(54)45-20-4-3-19-43-30-9-5-8-28-34(30)40(57)52(39(28)56)32-14-15-33(53)48-38(32)55/h5,8-13,17,21-24,31-32,43H,1-4,6-7,14-16,19-20H2,(H,45,54)(H,48,53,55)(H2,44,47,49,50)/t31-,32?/m1/s1
InChIKeyQQGBEJYACWJVPD-XGDNGBMYSA-N
MW767.85 g/mol
LogP5.23
Rot. Bonds14

About 4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide

4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide (PubChem CID 155599183) has the molecular formula C41H41N11O5 and a molecular weight of 767.85 g/mol. Its IUPAC name is 4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide.

Molecular Properties

Compound Name4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide
PubChem CID155599183
Molecular FormulaC41H41N11O5
Molecular Weight767.85 g/mol
Exact Mass767.33
IUPAC Name4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide
SMILESN#CC[C@H](C1CCCC1)n1cc(-c2nc(Nc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C41H41N11O5/c42-18-16-31(24-6-1-2-7-24)51-23-26(22-46-51)35-29-17-21-44-36(29)50-41(49-35)47-27-12-10-25(11-13-27)37(54)45-20-4-3-19-43-30-9-5-8-28-34(30)40(57)52(39(28)56)32-14-15-33(53)48-38(32)55/h5,8-13,17,21-24,31-32,43H,1-4,6-7,14-16,19-20H2,(H,45,54)(H,48,53,55)(H2,44,47,49,50)/t31-,32?/m1/s1
InChIKeyQQGBEJYACWJVPD-XGDNGBMYSA-N
XLogP5.23
TPSA219.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.85
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide?
The IUPAC name of 4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide (CID 155599183) is 4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide.
What is the SMILES notation for 4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide?
The canonical SMILES for 4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide is N#CC[C@H](C1CCCC1)n1cc(-c2nc(Nc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1.
What is the InChIKey of 4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide?
The InChIKey is QQGBEJYACWJVPD-XGDNGBMYSA-N. The full InChI is InChI=1S/C41H41N11O5/c42-18-16-31(24-6-1-2-7-24)51-23-26(22-46-51)35-29-17-21-44-36(29)50-41(49-35)47-27-12-10-25(11-13-27)37(54)45-20-4-3-19-43-30-9-5-8-28-34(30)40(57)52(39(28)56)32-14-15-33(53)48-38(32)55/h5,8-13,17,21-24,31-32,43H,1-4,6-7,14-16,19-20H2,(H,45,54)(H,48,53,55)(H2,44,47,49,50)/t31-,32?/m1/s1.
What are the key properties of 4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide?
4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide has a molecular weight of 767.85 g/mol, XLogP of 5.23, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide is sourced from PubChem (CID 155599183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).