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

C27H29F2N7O3S — CID 86702954

IUPACN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)C1CCCCC1
InChIInChI=1S/C27H29F2N7O3S/c28-19-11-12-20(35-40(37,38)17-7-2-1-3-8-17)22(29)24(19)34-26-18(9-6-13-30-26)23-25-27(32-15-31-23)36(16-33-25)21-10-4-5-14-39-21/h6,9,11-13,15-17,21,35H,1-5,7-8,10,14H2,(H,30,34)
InChIKeyCRCVEWMEIKTUOW-UHFFFAOYSA-N
MW569.64 g/mol
LogP5.68
Rot. Bonds7

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

N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide (PubChem CID 86702954) has the molecular formula C27H29F2N7O3S and a molecular weight of 569.64 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide
PubChem CID86702954
Molecular FormulaC27H29F2N7O3S
Molecular Weight569.64 g/mol
Exact Mass569.20
IUPAC NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)C1CCCCC1
InChIInChI=1S/C27H29F2N7O3S/c28-19-11-12-20(35-40(37,38)17-7-2-1-3-8-17)22(29)24(19)34-26-18(9-6-13-30-26)23-25-27(32-15-31-23)36(16-33-25)21-10-4-5-14-39-21/h6,9,11-13,15-17,21,35H,1-5,7-8,10,14H2,(H,30,34)
InChIKeyCRCVEWMEIKTUOW-UHFFFAOYSA-N
XLogP5.68
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide (CID 86702954) is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)C1CCCCC1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide?
The InChIKey is CRCVEWMEIKTUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O3S/c28-19-11-12-20(35-40(37,38)17-7-2-1-3-8-17)22(29)24(19)34-26-18(9-6-13-30-26)23-25-27(32-15-31-23)36(16-33-25)21-10-4-5-14-39-21/h6,9,11-13,15-17,21,35H,1-5,7-8,10,14H2,(H,30,34).
What are the key properties of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide?
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide has a molecular weight of 569.64 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide is sourced from PubChem (CID 86702954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).