N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide

C27H26FN7O2S — CID 69134707

IUPACN-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
SMILESCN(C)CCn1ncc2cc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccccc5F)cc4)ncn3)ccc21
InChIInChI=1S/C27H26FN7O2S/c1-34(2)13-14-35-25-12-7-19(15-20(25)17-31-35)24-16-27(30-18-29-24)32-21-8-10-22(11-9-21)33-38(36,37)26-6-4-3-5-23(26)28/h3-12,15-18,33H,13-14H2,1-2H3,(H,29,30,32)
InChIKeyDOASQVOFIGKFGS-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.74
Rot. Bonds9

About N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide

N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 69134707) has the molecular formula C27H26FN7O2S and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
PubChem CID69134707
Molecular FormulaC27H26FN7O2S
Molecular Weight531.62 g/mol
Exact Mass531.19
IUPAC NameN-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
SMILESCN(C)CCn1ncc2cc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccccc5F)cc4)ncn3)ccc21
InChIInChI=1S/C27H26FN7O2S/c1-34(2)13-14-35-25-12-7-19(15-20(25)17-31-35)24-16-27(30-18-29-24)32-21-8-10-22(11-9-21)33-38(36,37)26-6-4-3-5-23(26)28/h3-12,15-18,33H,13-14H2,1-2H3,(H,29,30,32)
InChIKeyDOASQVOFIGKFGS-UHFFFAOYSA-N
XLogP4.74
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide (CID 69134707) is N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide is CN(C)CCn1ncc2cc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccccc5F)cc4)ncn3)ccc21.
What is the InChIKey of N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is DOASQVOFIGKFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2S/c1-34(2)13-14-35-25-12-7-19(15-20(25)17-31-35)24-16-27(30-18-29-24)32-21-8-10-22(11-9-21)33-38(36,37)26-6-4-3-5-23(26)28/h3-12,15-18,33H,13-14H2,1-2H3,(H,29,30,32).
What are the key properties of N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide?
N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 531.62 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[1-[2-(dimethylamino)ethyl]indazol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 69134707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).