7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one

C26H24F4N6O — CID 166121047

IUPAC7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one
SMILESCC(C)n1c(=O)ccc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4F)ncc3F)cc21
InChIInChI=1S/C26H24F4N6O/c1-14(2)36-21-12-15(11-17(27)16(21)3-6-22(36)37)25-18(28)13-32-26(34-25)33-19-4-5-20(24(30)23(19)29)35-9-7-31-8-10-35/h3-6,11-14,31H,7-10H2,1-2H3,(H,32,33,34)
InChIKeyPFXAZOXKDAXUEF-UHFFFAOYSA-N
MW512.51 g/mol
LogP4.75
Rot. Bonds5

About 7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one

7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one (PubChem CID 166121047) has the molecular formula C26H24F4N6O and a molecular weight of 512.51 g/mol. Its IUPAC name is 7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one.

Molecular Properties

Compound Name7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one
PubChem CID166121047
Molecular FormulaC26H24F4N6O
Molecular Weight512.51 g/mol
Exact Mass512.19
IUPAC Name7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one
SMILESCC(C)n1c(=O)ccc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4F)ncc3F)cc21
InChIInChI=1S/C26H24F4N6O/c1-14(2)36-21-12-15(11-17(27)16(21)3-6-22(36)37)25-18(28)13-32-26(34-25)33-19-4-5-20(24(30)23(19)29)35-9-7-31-8-10-35/h3-6,11-14,31H,7-10H2,1-2H3,(H,32,33,34)
InChIKeyPFXAZOXKDAXUEF-UHFFFAOYSA-N
XLogP4.75
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
CID 166120544
7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one
CID 166120770
2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile
CID 166120525
N-(2,5-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine
CID 166121017
5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 166120867
5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile
CID 166121031
4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one
CID 142300257
5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139409895
5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 138648251
[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone
CID 118700827
5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 166121076
5-fluoro-4-(8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 139390107

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one?
The IUPAC name of 7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one (CID 166121047) is 7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one.
What is the SMILES notation for 7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one?
The canonical SMILES for 7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one is CC(C)n1c(=O)ccc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4F)ncc3F)cc21.
What is the InChIKey of 7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one?
The InChIKey is PFXAZOXKDAXUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O/c1-14(2)36-21-12-15(11-17(27)16(21)3-6-22(36)37)25-18(28)13-32-26(34-25)33-19-4-5-20(24(30)23(19)29)35-9-7-31-8-10-35/h3-6,11-14,31H,7-10H2,1-2H3,(H,32,33,34).
What are the key properties of 7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one?
7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one has a molecular weight of 512.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one is sourced from PubChem (CID 166121047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).