1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone

C25H29F2N7OS — CID 166120970

IUPAC1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(C)C)c2cc(-c3nc(Nc4nc(C5CCNCC5)cs4)ncc3F)cc(F)c21
InChIInChI=1S/C25H29F2N7OS/c1-14(2)33-8-9-34(15(3)35)23-18(26)10-17(11-21(23)33)22-19(27)12-29-24(31-22)32-25-30-20(13-36-25)16-4-6-28-7-5-16/h10-14,16,28H,4-9H2,1-3H3,(H,29,30,31,32)
InChIKeyIAQUTIDWXGOQLO-UHFFFAOYSA-N
MW513.62 g/mol
LogP4.67
Rot. Bonds5

About 1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 166120970) has the molecular formula C25H29F2N7OS and a molecular weight of 513.62 g/mol. Its IUPAC name is 1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID166120970
Molecular FormulaC25H29F2N7OS
Molecular Weight513.62 g/mol
Exact Mass513.21
IUPAC Name1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(C)C)c2cc(-c3nc(Nc4nc(C5CCNCC5)cs4)ncc3F)cc(F)c21
InChIInChI=1S/C25H29F2N7OS/c1-14(2)33-8-9-34(15(3)35)23-18(26)10-17(11-21(23)33)22-19(27)12-29-24(31-22)32-25-30-20(13-36-25)16-4-6-28-7-5-16/h10-14,16,28H,4-9H2,1-3H3,(H,29,30,31,32)
InChIKeyIAQUTIDWXGOQLO-UHFFFAOYSA-N
XLogP4.67
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 166120970) is 1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1CCN(C(C)C)c2cc(-c3nc(Nc4nc(C5CCNCC5)cs4)ncc3F)cc(F)c21.
What is the InChIKey of 1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is IAQUTIDWXGOQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7OS/c1-14(2)33-8-9-34(15(3)35)23-18(26)10-17(11-21(23)33)22-19(27)12-29-24(31-22)32-25-30-20(13-36-25)16-4-6-28-7-5-16/h10-14,16,28H,4-9H2,1-3H3,(H,29,30,31,32).
What are the key properties of 1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 513.62 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-fluoro-6-[5-fluoro-2-[(4-piperidin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 166120970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).