3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide

C27H21ClF3N7O3S — CID 86702974

IUPAC3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H21ClF3N7O3S/c28-17-12-15(6-7-18(17)29)42(39,40)37-20-9-8-19(30)24(22(20)31)36-26-16(4-3-10-32-26)23-25-27(34-13-33-23)38(14-35-25)21-5-1-2-11-41-21/h3-4,6-10,12-14,21,37H,1-2,5,11H2,(H,32,36)
InChIKeyLHHKHRDEORRSHM-UHFFFAOYSA-N
MW616.03 g/mol
LogP6.20
Rot. Bonds7

About 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide

3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 86702974) has the molecular formula C27H21ClF3N7O3S and a molecular weight of 616.03 g/mol. Its IUPAC name is 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide
PubChem CID86702974
Molecular FormulaC27H21ClF3N7O3S
Molecular Weight616.03 g/mol
Exact Mass615.11
IUPAC Name3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H21ClF3N7O3S/c28-17-12-15(6-7-18(17)29)42(39,40)37-20-9-8-19(30)24(22(20)31)36-26-16(4-3-10-32-26)23-25-27(34-13-33-23)38(14-35-25)21-5-1-2-11-41-21/h3-4,6-10,12-14,21,37H,1-2,5,11H2,(H,32,36)
InChIKeyLHHKHRDEORRSHM-UHFFFAOYSA-N
XLogP6.20
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.03
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide (CID 86702974) is 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is LHHKHRDEORRSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N7O3S/c28-17-12-15(6-7-18(17)29)42(39,40)37-20-9-8-19(30)24(22(20)31)36-26-16(4-3-10-32-26)23-25-27(34-13-33-23)38(14-35-25)21-5-1-2-11-41-21/h3-4,6-10,12-14,21,37H,1-2,5,11H2,(H,32,36).
What are the key properties of 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 616.03 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 86702974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).