8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one

C28H26F3N7O — CID 166120814

IUPAC8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one
SMILESCN(C)C1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(=O)cc6[nH]ccn6c5c4)n3)cc2F)CC1
InChIInChI=1S/C28H26F3N7O/c1-36(2)18-5-8-37(9-6-18)22-4-3-17(13-19(22)29)34-28-33-15-21(31)27(35-28)16-11-20(30)26-23(12-16)38-10-7-32-25(38)14-24(26)39/h3-4,7,10-15,18,32H,5-6,8-9H2,1-2H3,(H,33,34,35)
InChIKeyYPHHSLDJEJYFKN-UHFFFAOYSA-N
MW533.56 g/mol
LogP4.93
Rot. Bonds5

About 8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one

8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one (PubChem CID 166120814) has the molecular formula C28H26F3N7O and a molecular weight of 533.56 g/mol. Its IUPAC name is 8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one.

Molecular Properties

Compound Name8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one
PubChem CID166120814
Molecular FormulaC28H26F3N7O
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one
SMILESCN(C)C1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(=O)cc6[nH]ccn6c5c4)n3)cc2F)CC1
InChIInChI=1S/C28H26F3N7O/c1-36(2)18-5-8-37(9-6-18)22-4-3-17(13-19(22)29)34-28-33-15-21(31)27(35-28)16-11-20(30)26-23(12-16)38-10-7-32-25(38)14-24(26)39/h3-4,7,10-15,18,32H,5-6,8-9H2,1-2H3,(H,33,34,35)
InChIKeyYPHHSLDJEJYFKN-UHFFFAOYSA-N
XLogP4.93
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-8-[5-fluoro-2-(3-fluoro-4-piperidin-4-ylanilino)pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one
CID 166121110
6-fluoro-8-[5-fluoro-2-[[5-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one
CID 166121131
4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine
CID 139410036
cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 139409624
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
CID 139409649
6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139409678
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
CID 163680002
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
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
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine
CID 163972961
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-methyl-5-nitropyridin-2-amine
CID 133329276

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one?
The IUPAC name of 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) is 8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one.
What is the SMILES notation for 8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one?
The canonical SMILES for 8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one is CN(C)C1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(=O)cc6[nH]ccn6c5c4)n3)cc2F)CC1.
What is the InChIKey of 8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one?
The InChIKey is YPHHSLDJEJYFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O/c1-36(2)18-5-8-37(9-6-18)22-4-3-17(13-19(22)29)34-28-33-15-21(31)27(35-28)16-11-20(30)26-23(12-16)38-10-7-32-25(38)14-24(26)39/h3-4,7,10-15,18,32H,5-6,8-9H2,1-2H3,(H,33,34,35).
What are the key properties of 8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one?
8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one has a molecular weight of 533.56 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one is sourced from PubChem (CID 166120814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).