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

C26H26F4N6O — CID 166120770

IUPAC7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one
SMILESCC(C)N1CC(=O)Cc2c(F)cc(-c3nc(Nc4cc(F)c(N5CCNCC5)cc4F)ncc3F)cc21
InChIInChI=1S/C26H26F4N6O/c1-14(2)36-13-16(37)9-17-18(27)7-15(8-23(17)36)25-21(30)12-32-26(34-25)33-22-10-20(29)24(11-19(22)28)35-5-3-31-4-6-35/h7-8,10-12,14,31H,3-6,9,13H2,1-2H3,(H,32,33,34)
InChIKeyITBJGSWWBUXJTQ-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.19
Rot. Bonds5

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

7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one (PubChem CID 166120770) has the molecular formula C26H26F4N6O and a molecular weight of 514.53 g/mol. Its IUPAC name is 7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one.

Molecular Properties

Compound Name7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one
PubChem CID166120770
Molecular FormulaC26H26F4N6O
Molecular Weight514.53 g/mol
Exact Mass514.21
IUPAC Name7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one
SMILESCC(C)N1CC(=O)Cc2c(F)cc(-c3nc(Nc4cc(F)c(N5CCNCC5)cc4F)ncc3F)cc21
InChIInChI=1S/C26H26F4N6O/c1-14(2)36-13-16(37)9-17-18(27)7-15(8-23(17)36)25-21(30)12-32-26(34-25)33-22-10-20(29)24(11-19(22)28)35-5-3-31-4-6-35/h7-8,10-12,14,31H,3-6,9,13H2,1-2H3,(H,32,33,34)
InChIKeyITBJGSWWBUXJTQ-UHFFFAOYSA-N
XLogP4.19
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-1-propan-2-yl-2,4-dihydroquinolin-3-one
CID 166121117
7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one
CID 166121047
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
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
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
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
5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile
CID 166121031
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
8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one
CID 166121027
N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390133
5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 166120867

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one?
The IUPAC name of 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) is 7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one.
What is the SMILES notation for 7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one?
The canonical SMILES for 7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one is CC(C)N1CC(=O)Cc2c(F)cc(-c3nc(Nc4cc(F)c(N5CCNCC5)cc4F)ncc3F)cc21.
What is the InChIKey of 7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one?
The InChIKey is ITBJGSWWBUXJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O/c1-14(2)36-13-16(37)9-17-18(27)7-15(8-23(17)36)25-21(30)12-32-26(34-25)33-22-10-20(29)24(11-19(22)28)35-5-3-31-4-6-35/h7-8,10-12,14,31H,3-6,9,13H2,1-2H3,(H,32,33,34).
What are the key properties of 7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one?
7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one has a molecular weight of 514.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one is sourced from PubChem (CID 166120770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).