1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one

C24H24ClFN6OS — CID 147908083

IUPAC1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
SMILESCn1cc(Nc2nccc(-c3cc(Cl)c(CCC(=O)c4cnc(C(C)(C)C)s4)cc3F)n2)cn1
InChIInChI=1S/C24H24ClFN6OS/c1-24(2,3)22-28-12-21(34-22)20(33)6-5-14-9-18(26)16(10-17(14)25)19-7-8-27-23(31-19)30-15-11-29-32(4)13-15/h7-13H,5-6H2,1-4H3,(H,27,30,31)
InChIKeyIFOVDSBFPNTWOM-UHFFFAOYSA-N
MW499.02 g/mol
LogP5.98
Rot. Bonds7

About 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one

1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one (PubChem CID 147908083) has the molecular formula C24H24ClFN6OS and a molecular weight of 499.02 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
PubChem CID147908083
Molecular FormulaC24H24ClFN6OS
Molecular Weight499.02 g/mol
Exact Mass498.14
IUPAC Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
SMILESCn1cc(Nc2nccc(-c3cc(Cl)c(CCC(=O)c4cnc(C(C)(C)C)s4)cc3F)n2)cn1
InChIInChI=1S/C24H24ClFN6OS/c1-24(2,3)22-28-12-21(34-22)20(33)6-5-14-9-18(26)16(10-17(14)25)19-7-8-27-23(31-19)30-15-11-29-32(4)13-15/h7-13H,5-6H2,1-4H3,(H,27,30,31)
InChIKeyIFOVDSBFPNTWOM-UHFFFAOYSA-N
XLogP5.98
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.02
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?
The IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one (CID 147908083) is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one is Cn1cc(Nc2nccc(-c3cc(Cl)c(CCC(=O)c4cnc(C(C)(C)C)s4)cc3F)n2)cn1.
What is the InChIKey of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?
The InChIKey is IFOVDSBFPNTWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6OS/c1-24(2,3)22-28-12-21(34-22)20(33)6-5-14-9-18(26)16(10-17(14)25)19-7-8-27-23(31-19)30-15-11-29-32(4)13-15/h7-13H,5-6H2,1-4H3,(H,27,30,31).
What are the key properties of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one has a molecular weight of 499.02 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 147908083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).