4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide

C39H41N11O5S — CID 164540926

IUPAC4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NC5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)nc4[nH]ccc34)cn2)C1
InChIInChI=1S/C39H41N11O5S/c1-2-56(54,55)49-23-39(24-49,16-17-40)50-22-27(21-42-50)34-32-13-18-41-35(32)47-38(46-34)44-28-7-3-26(4-8-28)36(52)43-29-14-19-48(20-15-29)30-9-5-25(6-10-30)31-11-12-33(51)45-37(31)53/h3-10,13,18,21-22,29,31H,2,11-12,14-16,19-20,23-24H2,1H3,(H,43,52)(H,45,51,53)(H2,41,44,46,47)
InChIKeyXKYDUBODDYBCNZ-UHFFFAOYSA-N
MW775.90 g/mol
LogP3.76
Rot. Bonds11

About 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide (PubChem CID 164540926) has the molecular formula C39H41N11O5S and a molecular weight of 775.90 g/mol. Its IUPAC name is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide
PubChem CID164540926
Molecular FormulaC39H41N11O5S
Molecular Weight775.90 g/mol
Exact Mass775.30
IUPAC Name4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NC5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)nc4[nH]ccc34)cn2)C1
InChIInChI=1S/C39H41N11O5S/c1-2-56(54,55)49-23-39(24-49,16-17-40)50-22-27(21-42-50)34-32-13-18-41-35(32)47-38(46-34)44-28-7-3-26(4-8-28)36(52)43-29-14-19-48(20-15-29)30-9-5-25(6-10-30)31-11-12-33(51)45-37(31)53/h3-10,13,18,21-22,29,31H,2,11-12,14-16,19-20,23-24H2,1H3,(H,43,52)(H,45,51,53)(H2,41,44,46,47)
InChIKeyXKYDUBODDYBCNZ-UHFFFAOYSA-N
XLogP3.76
TPSA211.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.90
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide (CID 164540926) is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NC5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)nc4[nH]ccc34)cn2)C1.
What is the InChIKey of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide?
The InChIKey is XKYDUBODDYBCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N11O5S/c1-2-56(54,55)49-23-39(24-49,16-17-40)50-22-27(21-42-50)34-32-13-18-41-35(32)47-38(46-34)44-28-7-3-26(4-8-28)36(52)43-29-14-19-48(20-15-29)30-9-5-25(6-10-30)31-11-12-33(51)45-37(31)53/h3-10,13,18,21-22,29,31H,2,11-12,14-16,19-20,23-24H2,1H3,(H,43,52)(H,45,51,53)(H2,41,44,46,47).
What are the key properties of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide?
4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide has a molecular weight of 775.90 g/mol, XLogP of 3.76, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 164540926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).