N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

C41H46N10O7S — CID 155177694

IUPACN-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C(=O)CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C41H46N10O7S/c1-25-24-43-40(47-36(25)44-27-7-5-8-29(23-27)59(57,58)48-41(2,3)4)45-26-11-13-28(14-12-26)49-19-21-50(22-20-49)34(53)17-18-42-31-10-6-9-30-35(31)39(56)51(38(30)55)32-15-16-33(52)46-37(32)54/h5-14,23-24,32,42,48H,15-22H2,1-4H3,(H,46,52,54)(H2,43,44,45,47)
InChIKeyMFWDHRGFOJRQIH-UHFFFAOYSA-N
MW822.95 g/mol
LogP3.90
Rot. Bonds12

About N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 155177694) has the molecular formula C41H46N10O7S and a molecular weight of 822.95 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID155177694
Molecular FormulaC41H46N10O7S
Molecular Weight822.95 g/mol
Exact Mass822.33
IUPAC NameN-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C(=O)CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C41H46N10O7S/c1-25-24-43-40(47-36(25)44-27-7-5-8-29(23-27)59(57,58)48-41(2,3)4)45-26-11-13-28(14-12-26)49-19-21-50(22-20-49)34(53)17-18-42-31-10-6-9-30-35(31)39(56)51(38(30)55)32-15-16-33(52)46-37(32)54/h5-14,23-24,32,42,48H,15-22H2,1-4H3,(H,46,52,54)(H2,43,44,45,47)
InChIKeyMFWDHRGFOJRQIH-UHFFFAOYSA-N
XLogP3.90
TPSA215.14 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.95
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (CID 155177694) is N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCN(C(=O)CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is MFWDHRGFOJRQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N10O7S/c1-25-24-43-40(47-36(25)44-27-7-5-8-29(23-27)59(57,58)48-41(2,3)4)45-26-11-13-28(14-12-26)49-19-21-50(22-20-49)34(53)17-18-42-31-10-6-9-30-35(31)39(56)51(38(30)55)32-15-16-33(52)46-37(32)54/h5-14,23-24,32,42,48H,15-22H2,1-4H3,(H,46,52,54)(H2,43,44,45,47).
What are the key properties of N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 822.95 g/mol, XLogP of 3.90, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 155177694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).