8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

C24H25FN4O3S — CID 66764457

IUPAC8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCCCS(=O)(=O)c1cccc(CCc2nc(Nc3cccc4c3NC(=O)CC4)ncc2F)c1
InChIInChI=1S/C24H25FN4O3S/c1-2-13-33(31,32)18-7-3-5-16(14-18)9-11-20-19(25)15-26-24(27-20)28-21-8-4-6-17-10-12-22(30)29-23(17)21/h3-8,14-15H,2,9-13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyYFUMQMTUAPRLPO-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.21
Rot. Bonds8

About 8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 66764457) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is 8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID66764457
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Name8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCCCS(=O)(=O)c1cccc(CCc2nc(Nc3cccc4c3NC(=O)CC4)ncc2F)c1
InChIInChI=1S/C24H25FN4O3S/c1-2-13-33(31,32)18-7-3-5-16(14-18)9-11-20-19(25)15-26-24(27-20)28-21-8-4-6-17-10-12-22(30)29-23(17)21/h3-8,14-15H,2,9-13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyYFUMQMTUAPRLPO-UHFFFAOYSA-N
XLogP4.21
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 66764457) is 8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is CCCS(=O)(=O)c1cccc(CCc2nc(Nc3cccc4c3NC(=O)CC4)ncc2F)c1.
What is the InChIKey of 8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is YFUMQMTUAPRLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-2-13-33(31,32)18-7-3-5-16(14-18)9-11-20-19(25)15-26-24(27-20)28-21-8-4-6-17-10-12-22(30)29-23(17)21/h3-8,14-15H,2,9-13H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 468.55 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 66764457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).