N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

C41H51ClN8O8S — CID 155388076

IUPACN-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@@H]2CCCN(CCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)C2)ncc1Cl
InChIInChI=1S/C41H51ClN8O8S/c1-26(2)59(56,57)33-17-8-7-15-30(33)46-37-29(42)23-44-41(47-37)45-27-13-12-22-49(24-27)21-10-6-4-5-9-20-43-34(51)25-58-32-16-11-14-28-36(32)40(55)50(38(28)53)31-18-19-35(52)48(3)39(31)54/h7-8,11,14-17,23,26-27,31H,4-6,9-10,12-13,18-22,24-25H2,1-3H3,(H,43,51)(H2,44,45,46,47)/t27-,31?/m1/s1
InChIKeyKJALCZZDMXPTHY-RCEYKGAOSA-N
MW851.43 g/mol
LogP4.82
Rot. Bonds18

About N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 155388076) has the molecular formula C41H51ClN8O8S and a molecular weight of 851.43 g/mol. Its IUPAC name is N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
PubChem CID155388076
Molecular FormulaC41H51ClN8O8S
Molecular Weight851.43 g/mol
Exact Mass850.32
IUPAC NameN-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@@H]2CCCN(CCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)C2)ncc1Cl
InChIInChI=1S/C41H51ClN8O8S/c1-26(2)59(56,57)33-17-8-7-15-30(33)46-37-29(42)23-44-41(47-37)45-27-13-12-22-49(24-27)21-10-6-4-5-9-20-43-34(51)25-58-32-16-11-14-28-36(32)40(55)50(38(28)53)31-18-19-35(52)48(3)39(31)54/h7-8,11,14-17,23,26-27,31H,4-6,9-10,12-13,18-22,24-25H2,1-3H3,(H,43,51)(H2,44,45,46,47)/t27-,31?/m1/s1
InChIKeyKJALCZZDMXPTHY-RCEYKGAOSA-N
XLogP4.82
TPSA200.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.43
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The IUPAC name of N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 155388076) is N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.
What is the SMILES notation for N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The canonical SMILES for N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@@H]2CCCN(CCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)C2)ncc1Cl.
What is the InChIKey of N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The InChIKey is KJALCZZDMXPTHY-RCEYKGAOSA-N. The full InChI is InChI=1S/C41H51ClN8O8S/c1-26(2)59(56,57)33-17-8-7-15-30(33)46-37-29(42)23-44-41(47-37)45-27-13-12-22-49(24-27)21-10-6-4-5-9-20-43-34(51)25-58-32-16-11-14-28-36(32)40(55)50(38(28)53)31-18-19-35(52)48(3)39(31)54/h7-8,11,14-17,23,26-27,31H,4-6,9-10,12-13,18-22,24-25H2,1-3H3,(H,43,51)(H2,44,45,46,47)/t27-,31?/m1/s1.
What are the key properties of N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 851.43 g/mol, XLogP of 4.82, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 155388076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).