5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile

C27H25F2N7O — CID 166121031

IUPAC5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile
SMILESCC(C)n1ccc(=O)c2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(C#N)c4)ncc3F)cc21
InChIInChI=1S/C27H25F2N7O/c1-16(2)36-8-5-24(37)25-20(28)12-17(13-23(25)36)26-21(29)15-32-27(34-26)33-19-3-4-22(18(11-19)14-30)35-9-6-31-7-10-35/h3-5,8,11-13,15-16,31H,6-7,9-10H2,1-2H3,(H,32,33,34)
InChIKeyUSVCFEVGNZWJAB-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.34
Rot. Bonds5

About 5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile

5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile (PubChem CID 166121031) has the molecular formula C27H25F2N7O and a molecular weight of 501.54 g/mol. Its IUPAC name is 5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile
PubChem CID166121031
Molecular FormulaC27H25F2N7O
Molecular Weight501.54 g/mol
Exact Mass501.21
IUPAC Name5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile
SMILESCC(C)n1ccc(=O)c2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(C#N)c4)ncc3F)cc21
InChIInChI=1S/C27H25F2N7O/c1-16(2)36-8-5-24(37)25-20(28)12-17(13-23(25)36)26-21(29)15-32-27(34-26)33-19-3-4-22(18(11-19)14-30)35-9-6-31-7-10-35/h3-5,8,11-13,15-16,31H,6-7,9-10H2,1-2H3,(H,32,33,34)
InChIKeyUSVCFEVGNZWJAB-UHFFFAOYSA-N
XLogP4.34
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 166120867
5-fluoro-7-[5-fluoro-2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 166120884
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
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-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
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
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
5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile
CID 166120316
8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one
CID 166120814
5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile
CID 166120337
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine
CID 156639715

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile?
The IUPAC name of 5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile (CID 166121031) is 5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile?
The canonical SMILES for 5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile is CC(C)n1ccc(=O)c2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(C#N)c4)ncc3F)cc21.
What is the InChIKey of 5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile?
The InChIKey is USVCFEVGNZWJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O/c1-16(2)36-8-5-24(37)25-20(28)12-17(13-23(25)36)26-21(29)15-32-27(34-26)33-19-3-4-22(18(11-19)14-30)35-9-6-31-7-10-35/h3-5,8,11-13,15-16,31H,6-7,9-10H2,1-2H3,(H,32,33,34).
What are the key properties of 5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile?
5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile has a molecular weight of 501.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 166121031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).