N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C52H67N13O5S2 — CID 91469415

IUPACN-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(CCC(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(CN7CCOCC7)cc6)ncc5C)c4)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C52H67N13O5S2/c1-37-34-53-49(57-40-16-14-39(15-17-40)36-64-28-30-70-31-29-64)59-48(37)56-43-11-9-13-46(33-43)72(68,69)62-52(6,7)22-23-63-24-26-65(27-25-63)44-20-18-41(19-21-44)58-50-54-35-38(2)47(60-50)55-42-10-8-12-45(32-42)71(66,67)61-51(3,4)5/h8-21,32-35,61-62H,22-31,36H2,1-7H3,(H2,53,56,57,59)(H2,54,55,58,60)
InChIKeyXVBGVHHQZHBLJA-UHFFFAOYSA-N
MW1018.33 g/mol
LogP8.04
Rot. Bonds19

About N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 91469415) has the molecular formula C52H67N13O5S2 and a molecular weight of 1018.33 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID91469415
Molecular FormulaC52H67N13O5S2
Molecular Weight1018.33 g/mol
Exact Mass1017.48
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(CCC(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(CN7CCOCC7)cc6)ncc5C)c4)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C52H67N13O5S2/c1-37-34-53-49(57-40-16-14-39(15-17-40)36-64-28-30-70-31-29-64)59-48(37)56-43-11-9-13-46(33-43)72(68,69)62-52(6,7)22-23-63-24-26-65(27-25-63)44-20-18-41(19-21-44)58-50-54-35-38(2)47(60-50)55-42-10-8-12-45(32-42)71(66,67)61-51(3,4)5/h8-21,32-35,61-62H,22-31,36H2,1-7H3,(H2,53,56,57,59)(H2,54,55,58,60)
InChIKeyXVBGVHHQZHBLJA-UHFFFAOYSA-N
XLogP8.04
TPSA210.97 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001018.33
LogP ≤ 58.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 91469415) is N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCN(CCC(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(CN7CCOCC7)cc6)ncc5C)c4)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is XVBGVHHQZHBLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67N13O5S2/c1-37-34-53-49(57-40-16-14-39(15-17-40)36-64-28-30-70-31-29-64)59-48(37)56-43-11-9-13-46(33-43)72(68,69)62-52(6,7)22-23-63-24-26-65(27-25-63)44-20-18-41(19-21-44)58-50-54-35-38(2)47(60-50)55-42-10-8-12-45(32-42)71(66,67)61-51(3,4)5/h8-21,32-35,61-62H,22-31,36H2,1-7H3,(H2,53,56,57,59)(H2,54,55,58,60).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 1018.33 g/mol, XLogP of 8.04, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-[4-[3-methyl-3-[[3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 91469415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).