7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C40H45N9O6 — CID 162663141

IUPAC7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2n1C1CCCC1
InChIInChI=1S/C40H45N9O6/c1-47(2)38(54)31-22-25-23-43-40(46-34(25)48(31)27-10-5-6-11-27)44-26-16-14-24(15-17-26)35(51)42-21-8-4-3-7-20-41-29-13-9-12-28-33(29)39(55)49(37(28)53)30-18-19-32(50)45-36(30)52/h9,12-17,22-23,27,30,41H,3-8,10-11,18-21H2,1-2H3,(H,42,51)(H,43,44,46)(H,45,50,52)
InChIKeyFXBLKBBIMNXIPV-UHFFFAOYSA-N
MW747.86 g/mol
LogP4.80
Rot. Bonds14

About 7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 162663141) has the molecular formula C40H45N9O6 and a molecular weight of 747.86 g/mol. Its IUPAC name is 7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID162663141
Molecular FormulaC40H45N9O6
Molecular Weight747.86 g/mol
Exact Mass747.35
IUPAC Name7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2n1C1CCCC1
InChIInChI=1S/C40H45N9O6/c1-47(2)38(54)31-22-25-23-43-40(46-34(25)48(31)27-10-5-6-11-27)44-26-16-14-24(15-17-26)35(51)42-21-8-4-3-7-20-41-29-13-9-12-28-33(29)39(55)49(37(28)53)30-18-19-32(50)45-36(30)52/h9,12-17,22-23,27,30,41H,3-8,10-11,18-21H2,1-2H3,(H,42,51)(H,43,44,46)(H,45,50,52)
InChIKeyFXBLKBBIMNXIPV-UHFFFAOYSA-N
XLogP4.80
TPSA187.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.86
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 162663141) is 7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2n1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FXBLKBBIMNXIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N9O6/c1-47(2)38(54)31-22-25-23-43-40(46-34(25)48(31)27-10-5-6-11-27)44-26-16-14-24(15-17-26)35(51)42-21-8-4-3-7-20-41-29-13-9-12-28-33(29)39(55)49(37(28)53)30-18-19-32(50)45-36(30)52/h9,12-17,22-23,27,30,41H,3-8,10-11,18-21H2,1-2H3,(H,42,51)(H,43,44,46)(H,45,50,52).
What are the key properties of 7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 747.86 g/mol, XLogP of 4.80, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162663141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).