N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C33H33F3N8O2S2 — CID 147639248

IUPACN-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCN1CCN(c2ccc(Nc3nccc(-c4sc(C(C)(C)C)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)n3)cn2)CC1
InChIInChI=1S/C33H33F3N8O2S2/c1-33(2,3)31-41-28(21-7-5-10-24(27(21)36)42-48(45,46)30-22(34)8-6-9-23(30)35)29(47-31)25-13-14-37-32(40-25)39-20-11-12-26(38-19-20)44-17-15-43(4)16-18-44/h5-14,19,42H,15-18H2,1-4H3,(H,37,39,40)
InChIKeyGHHFEQIFCLHGOK-UHFFFAOYSA-N
MW694.81 g/mol
LogP6.67
Rot. Bonds8

About N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 147639248) has the molecular formula C33H33F3N8O2S2 and a molecular weight of 694.81 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID147639248
Molecular FormulaC33H33F3N8O2S2
Molecular Weight694.81 g/mol
Exact Mass694.21
IUPAC NameN-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCN1CCN(c2ccc(Nc3nccc(-c4sc(C(C)(C)C)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)n3)cn2)CC1
InChIInChI=1S/C33H33F3N8O2S2/c1-33(2,3)31-41-28(21-7-5-10-24(27(21)36)42-48(45,46)30-22(34)8-6-9-23(30)35)29(47-31)25-13-14-37-32(40-25)39-20-11-12-26(38-19-20)44-17-15-43(4)16-18-44/h5-14,19,42H,15-18H2,1-4H3,(H,37,39,40)
InChIKeyGHHFEQIFCLHGOK-UHFFFAOYSA-N
XLogP6.67
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.81
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 147639248) is N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CN1CCN(c2ccc(Nc3nccc(-c4sc(C(C)(C)C)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)n3)cn2)CC1.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is GHHFEQIFCLHGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2S2/c1-33(2,3)31-41-28(21-7-5-10-24(27(21)36)42-48(45,46)30-22(34)8-6-9-23(30)35)29(47-31)25-13-14-37-32(40-25)39-20-11-12-26(38-19-20)44-17-15-43(4)16-18-44/h5-14,19,42H,15-18H2,1-4H3,(H,37,39,40).
What are the key properties of N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 694.81 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 147639248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).