N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide

C25H32FN5O4S2 — CID 67193324

IUPACN-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCOCC3)sc2-c2ccnc(NCC(C)(C)O)n2)c1F
InChIInChI=1S/C25H32FN5O4S2/c1-4-14-37(33,34)31-18-7-5-6-17(20(18)26)21-22(36-23(30-21)16-9-12-35-13-10-16)19-8-11-27-24(29-19)28-15-25(2,3)32/h5-8,11,16,31-32H,4,9-10,12-15H2,1-3H3,(H,27,28,29)
InChIKeyWYCGCBDBYFFXKJ-UHFFFAOYSA-N
MW549.69 g/mol
LogP4.63
Rot. Bonds10

About N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide

N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide (PubChem CID 67193324) has the molecular formula C25H32FN5O4S2 and a molecular weight of 549.69 g/mol. Its IUPAC name is N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
PubChem CID67193324
Molecular FormulaC25H32FN5O4S2
Molecular Weight549.69 g/mol
Exact Mass549.19
IUPAC NameN-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCOCC3)sc2-c2ccnc(NCC(C)(C)O)n2)c1F
InChIInChI=1S/C25H32FN5O4S2/c1-4-14-37(33,34)31-18-7-5-6-17(20(18)26)21-22(36-23(30-21)16-9-12-35-13-10-16)19-8-11-27-24(29-19)28-15-25(2,3)32/h5-8,11,16,31-32H,4,9-10,12-15H2,1-3H3,(H,27,28,29)
InChIKeyWYCGCBDBYFFXKJ-UHFFFAOYSA-N
XLogP4.63
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.69
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide (CID 67193324) is N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCOCC3)sc2-c2ccnc(NCC(C)(C)O)n2)c1F.
What is the InChIKey of N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide?
The InChIKey is WYCGCBDBYFFXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O4S2/c1-4-14-37(33,34)31-18-7-5-6-17(20(18)26)21-22(36-23(30-21)16-9-12-35-13-10-16)19-8-11-27-24(29-19)28-15-25(2,3)32/h5-8,11,16,31-32H,4,9-10,12-15H2,1-3H3,(H,27,28,29).
What are the key properties of N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide?
N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide has a molecular weight of 549.69 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 67193324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).