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

C34H32F3N7O3S2 — CID 154954561

IUPACN-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc(C3CCCCC3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)c1F)c1c(F)cccc1F
InChIInChI=1S/C34H32F3N7O3S2/c35-24-9-5-10-25(36)32(24)49(45,46)43-26-11-4-8-23(29(26)37)30-31(48-33(42-30)21-6-2-1-3-7-21)27-14-15-38-34(41-27)40-22-12-13-28(39-20-22)44-16-18-47-19-17-44/h4-5,8-15,20-21,43H,1-3,6-7,16-19H2,(H,38,40,41)
InChIKeyHXWJMOKTURBUGM-UHFFFAOYSA-N
MW707.80 g/mol
LogP7.51
Rot. Bonds9

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

N-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 154954561) has the molecular formula C34H32F3N7O3S2 and a molecular weight of 707.80 g/mol. Its IUPAC name is N-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID154954561
Molecular FormulaC34H32F3N7O3S2
Molecular Weight707.80 g/mol
Exact Mass707.20
IUPAC NameN-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc(C3CCCCC3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)c1F)c1c(F)cccc1F
InChIInChI=1S/C34H32F3N7O3S2/c35-24-9-5-10-25(36)32(24)49(45,46)43-26-11-4-8-23(29(26)37)30-31(48-33(42-30)21-6-2-1-3-7-21)27-14-15-38-34(41-27)40-22-12-13-28(39-20-22)44-16-18-47-19-17-44/h4-5,8-15,20-21,43H,1-3,6-7,16-19H2,(H,38,40,41)
InChIKeyHXWJMOKTURBUGM-UHFFFAOYSA-N
XLogP7.51
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.80
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 154954561) is N-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-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-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is O=S(=O)(Nc1cccc(-c2nc(C3CCCCC3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)c1F)c1c(F)cccc1F.
What is the InChIKey of N-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is HXWJMOKTURBUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O3S2/c35-24-9-5-10-25(36)32(24)49(45,46)43-26-11-4-8-23(29(26)37)30-31(48-33(42-30)21-6-2-1-3-7-21)27-14-15-38-34(41-27)40-22-12-13-28(39-20-22)44-16-18-47-19-17-44/h4-5,8-15,20-21,43H,1-3,6-7,16-19H2,(H,38,40,41).
What are the key properties of N-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 707.80 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-cyclohexyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 154954561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).