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

C50H64N14O6S3 — CID 91020489

IUPACN-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(=O)(=O)N3CCN(C(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(CN7CCNCC7)cc6)ncc5C)c4)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C50H64N14O6S3/c1-35-32-52-47(56-38-19-17-37(18-20-38)34-62-23-21-51-22-24-62)58-45(35)55-40-12-9-15-43(30-40)72(67,68)61-50(6,7)63-25-27-64(28-26-63)73(69,70)44-16-10-13-41(31-44)57-48-53-33-36(2)46(59-48)54-39-11-8-14-42(29-39)71(65,66)60-49(3,4)5/h8-20,29-33,51,60-61H,21-28,34H2,1-7H3,(H2,52,55,56,58)(H2,53,54,57,59)
InChIKeyIZFPVWNUGWUJDS-UHFFFAOYSA-N
MW1053.35 g/mol
LogP6.36
Rot. Bonds18

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

N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 91020489) has the molecular formula C50H64N14O6S3 and a molecular weight of 1053.35 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID91020489
Molecular FormulaC50H64N14O6S3
Molecular Weight1053.35 g/mol
Exact Mass1052.43
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(=O)(=O)N3CCN(C(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(CN7CCNCC7)cc6)ncc5C)c4)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C50H64N14O6S3/c1-35-32-52-47(56-38-19-17-37(18-20-38)34-62-23-21-51-22-24-62)58-45(35)55-40-12-9-15-43(30-40)72(67,68)61-50(6,7)63-25-27-64(28-26-63)73(69,70)44-16-10-13-41(31-44)57-48-53-33-36(2)46(59-48)54-39-11-8-14-42(29-39)71(65,66)60-49(3,4)5/h8-20,29-33,51,60-61H,21-28,34H2,1-7H3,(H2,52,55,56,58)(H2,53,54,57,59)
InChIKeyIZFPVWNUGWUJDS-UHFFFAOYSA-N
XLogP6.36
TPSA247.91 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.35
LogP ≤ 56.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

Dubermatinib
CID 56839178
TG101209
CID 16722832
1-[4-[4-[2-[3-(Diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71456728
1-Methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71449587
1-Methyl-3-[4-[4-[2-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71458573
N-methyl-3-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330383
(4-Butyl-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44353891
{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-p-tolyl-amine
CID 44353967
3-[[4-[2-(4-Methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71456726
3-[[4-(2-Piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 71456727
3-[[4-[2-(Diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71458571
3-[[2-[3-Methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 134130554

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 91020489) is N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(=O)(=O)N3CCN(C(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(CN7CCNCC7)cc6)ncc5C)c4)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is IZFPVWNUGWUJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N14O6S3/c1-35-32-52-47(56-38-19-17-37(18-20-38)34-62-23-21-51-22-24-62)58-45(35)55-40-12-9-15-43(30-40)72(67,68)61-50(6,7)63-25-27-64(28-26-63)73(69,70)44-16-10-13-41(31-44)57-48-53-33-36(2)46(59-48)54-39-11-8-14-42(29-39)71(65,66)60-49(3,4)5/h8-20,29-33,51,60-61H,21-28,34H2,1-7H3,(H2,52,55,56,58)(H2,53,54,57,59).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 1053.35 g/mol, XLogP of 6.36, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-[[3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]piperazin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 91020489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).