6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide

C78H74F9N21O6 — CID 159166898

IUPAC6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)cc1.COc1cccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1.Cc1cnc(Nc2ccc3c(c2)CCC(=O)N3)nc1NC1CC1.O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc2N1
InChIInChI=1S/C22H19F3N6O2.C21H18F3N5O2.C18H18F3N5O.C17H19N5O/c1-12(32)27-14-3-5-15(6-4-14)28-20-17(22(23,24)25)11-26-21(31-20)29-16-7-8-18-13(10-16)2-9-19(33)30-18;1-31-15-4-2-3-13(10-15)26-19-16(21(22,23)24)11-25-20(29-19)27-14-6-7-17-12(9-14)5-8-18(30)28-17;19-18(20,21)13-9-22-17(26-16(13)23-11-2-1-3-11)24-12-5-6-14-10(8-12)4-7-15(27)25-14;1-10-9-18-17(22-16(10)19-12-3-4-12)20-13-5-6-14-11(8-13)2-7-15(23)21-14/h3-8,10-11H,2,9H2,1H3,(H,27,32)(H,30,33)(H2,26,28,29,31);2-4,6-7,9-11H,5,8H2,1H3,(H,28,30)(H2,25,26,27,29);5-6,8-9,11H,1-4,7H2,(H,25,27)(H2,22,23,24,26);5-6,8-9,12H,2-4,7H2,1H3,(H,21,23)(H2,18,19,20,22)
InChIKeyKLELJEOINIEDOX-UHFFFAOYSA-N
MW1572.57 g/mol
LogP16.78
Rot. Bonds18

About 6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide

6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 159166898) has the molecular formula C78H74F9N21O6 and a molecular weight of 1572.57 g/mol. Its IUPAC name is 6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID159166898
Molecular FormulaC78H74F9N21O6
Molecular Weight1572.57 g/mol
Exact Mass1571.60
IUPAC Name6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)cc1.COc1cccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1.Cc1cnc(Nc2ccc3c(c2)CCC(=O)N3)nc1NC1CC1.O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc2N1
InChIInChI=1S/C22H19F3N6O2.C21H18F3N5O2.C18H18F3N5O.C17H19N5O/c1-12(32)27-14-3-5-15(6-4-14)28-20-17(22(23,24)25)11-26-21(31-20)29-16-7-8-18-13(10-16)2-9-19(33)30-18;1-31-15-4-2-3-13(10-15)26-19-16(21(22,23)24)11-25-20(29-19)27-14-6-7-17-12(9-14)5-8-18(30)28-17;19-18(20,21)13-9-22-17(26-16(13)23-11-2-1-3-11)24-12-5-6-14-10(8-12)4-7-15(27)25-14;1-10-9-18-17(22-16(10)19-12-3-4-12)20-13-5-6-14-11(8-13)2-7-15(23)21-14/h3-8,10-11H,2,9H2,1H3,(H,27,32)(H,30,33)(H2,26,28,29,31);2-4,6-7,9-11H,5,8H2,1H3,(H,28,30)(H2,25,26,27,29);5-6,8-9,11H,1-4,7H2,(H,25,27)(H2,22,23,24,26);5-6,8-9,12H,2-4,7H2,1H3,(H,21,23)(H2,18,19,20,22)
InChIKeyKLELJEOINIEDOX-UHFFFAOYSA-N
XLogP16.78
TPSA354.09 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001572.57
LogP ≤ 516.78
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Analyze 6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of 6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide (CID 159166898) is 6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for 6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for 6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)cc1.COc1cccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1.Cc1cnc(Nc2ccc3c(c2)CCC(=O)N3)nc1NC1CC1.O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc2N1.
What is the InChIKey of 6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is KLELJEOINIEDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2.C21H18F3N5O2.C18H18F3N5O.C17H19N5O/c1-12(32)27-14-3-5-15(6-4-14)28-20-17(22(23,24)25)11-26-21(31-20)29-16-7-8-18-13(10-16)2-9-19(33)30-18;1-31-15-4-2-3-13(10-15)26-19-16(21(22,23)24)11-25-20(29-19)27-14-6-7-17-12(9-14)5-8-18(30)28-17;19-18(20,21)13-9-22-17(26-16(13)23-11-2-1-3-11)24-12-5-6-14-10(8-12)4-7-15(27)25-14;1-10-9-18-17(22-16(10)19-12-3-4-12)20-13-5-6-14-11(8-13)2-7-15(23)21-14/h3-8,10-11H,2,9H2,1H3,(H,27,32)(H,30,33)(H2,26,28,29,31);2-4,6-7,9-11H,5,8H2,1H3,(H,28,30)(H2,25,26,27,29);5-6,8-9,11H,1-4,7H2,(H,25,27)(H2,22,23,24,26);5-6,8-9,12H,2-4,7H2,1H3,(H,21,23)(H2,18,19,20,22).
What are the key properties of 6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?
6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 1572.57 g/mol, XLogP of 16.78, 18 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 159166898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).