2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C31H28F3N7O3S2 — CID 56663136

IUPAC2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)c1nc(-c2cc(F)cc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIInChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-14-20(32)16-22(15-19)40-46(42,43)29-23(33)4-3-5-24(29)34)28(45-30)25-8-9-35-31(38-25)37-21-6-7-26(36-17-21)41-10-12-44-13-11-41/h3-9,14-18,40H,10-13H2,1-2H3,(H,35,37,38)
InChIKeyDLBKYRULRFBWPH-UHFFFAOYSA-N
MW667.74 g/mol
LogP6.58
Rot. Bonds9

About 2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 56663136) has the molecular formula C31H28F3N7O3S2 and a molecular weight of 667.74 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID56663136
Molecular FormulaC31H28F3N7O3S2
Molecular Weight667.74 g/mol
Exact Mass667.16
IUPAC Name2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)c1nc(-c2cc(F)cc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIInChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-14-20(32)16-22(15-19)40-46(42,43)29-23(33)4-3-5-24(29)34)28(45-30)25-8-9-35-31(38-25)37-21-6-7-26(36-17-21)41-10-12-44-13-11-41/h3-9,14-18,40H,10-13H2,1-2H3,(H,35,37,38)
InChIKeyDLBKYRULRFBWPH-UHFFFAOYSA-N
XLogP6.58
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 56663136) is 2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CC(C)c1nc(-c2cc(F)cc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1.
What is the InChIKey of 2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is DLBKYRULRFBWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-14-20(32)16-22(15-19)40-46(42,43)29-23(33)4-3-5-24(29)34)28(45-30)25-8-9-35-31(38-25)37-21-6-7-26(36-17-21)41-10-12-44-13-11-41/h3-9,14-18,40H,10-13H2,1-2H3,(H,35,37,38).
What are the key properties of 2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 667.74 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56663136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).