6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide

C97H110Cl4F3N21O13 — CID 158200031

IUPAC6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCCC(=O)COc1cc2cc(Nc3nc(N4CC(C)CC(C)C4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCC(F)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C26H31ClN6O4.C25H30ClN5O3.C23H24ClF2N5O3.C23H25ClFN5O3/c1-5-19(34)15-37-22-13-17-12-18(6-7-21(17)32(4)25(22)36)29-23-20(27)14-28-26(30-23)33-10-8-16(9-11-33)24(35)31(2)3;1-5-19(32)14-34-22-10-17-9-18(6-7-21(17)30(4)24(22)33)28-23-20(26)11-27-25(29-23)31-12-15(2)8-16(3)13-31;1-3-16(32)13-34-19-11-14-10-15(4-5-18(14)30(2)21(19)33)28-20-17(24)12-27-22(29-20)31-8-6-23(25,26)7-9-31;1-3-17(31)13-33-20-11-14-10-16(4-5-19(14)29(2)22(20)32)27-21-18(24)12-26-23(28-21)30-8-6-15(25)7-9-30/h6-7,12-14,16H,5,8-11,15H2,1-4H3,(H,28,29,30);6-7,9-11,15-16H,5,8,12-14H2,1-4H3,(H,27,28,29);4-5,10-12H,3,6-9,13H2,1-2H3,(H,27,28,29);4-5,10-12,15H,3,6-9,13H2,1-2H3,(H,26,27,28)
InChIKeyGAUYBMZJBSWMCD-UHFFFAOYSA-N
MW1976.89 g/mol
LogP16.29
Rot. Bonds29

About 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide

6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 158200031) has the molecular formula C97H110Cl4F3N21O13 and a molecular weight of 1976.89 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID158200031
Molecular FormulaC97H110Cl4F3N21O13
Molecular Weight1976.89 g/mol
Exact Mass1973.73
IUPAC Name6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCCC(=O)COc1cc2cc(Nc3nc(N4CC(C)CC(C)C4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCC(F)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C26H31ClN6O4.C25H30ClN5O3.C23H24ClF2N5O3.C23H25ClFN5O3/c1-5-19(34)15-37-22-13-17-12-18(6-7-21(17)32(4)25(22)36)29-23-20(27)14-28-26(30-23)33-10-8-16(9-11-33)24(35)31(2)3;1-5-19(32)14-34-22-10-17-9-18(6-7-21(17)30(4)24(22)33)28-23-20(26)11-27-25(29-23)31-12-15(2)8-16(3)13-31;1-3-16(32)13-34-19-11-14-10-15(4-5-18(14)30(2)21(19)33)28-20-17(24)12-27-22(29-20)31-8-6-23(25,26)7-9-31;1-3-17(31)13-33-20-11-14-10-16(4-5-19(14)29(2)22(20)32)27-21-18(24)12-26-23(28-21)30-8-6-15(25)7-9-30/h6-7,12-14,16H,5,8-11,15H2,1-4H3,(H,28,29,30);6-7,9-11,15-16H,5,8,12-14H2,1-4H3,(H,27,28,29);4-5,10-12H,3,6-9,13H2,1-2H3,(H,27,28,29);4-5,10-12,15H,3,6-9,13H2,1-2H3,(H,26,27,28)
InChIKeyGAUYBMZJBSWMCD-UHFFFAOYSA-N
XLogP16.29
TPSA377.71 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001976.89
LogP ≤ 516.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Analyze 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 158200031) is 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide is CCC(=O)COc1cc2cc(Nc3nc(N4CC(C)CC(C)C4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCC(F)CC4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is GAUYBMZJBSWMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4.C25H30ClN5O3.C23H24ClF2N5O3.C23H25ClFN5O3/c1-5-19(34)15-37-22-13-17-12-18(6-7-21(17)32(4)25(22)36)29-23-20(27)14-28-26(30-23)33-10-8-16(9-11-33)24(35)31(2)3;1-5-19(32)14-34-22-10-17-9-18(6-7-21(17)30(4)24(22)33)28-23-20(26)11-27-25(29-23)31-12-15(2)8-16(3)13-31;1-3-16(32)13-34-19-11-14-10-15(4-5-18(14)30(2)21(19)33)28-20-17(24)12-27-22(29-20)31-8-6-23(25,26)7-9-31;1-3-17(31)13-33-20-11-14-10-16(4-5-19(14)29(2)22(20)32)27-21-18(24)12-26-23(28-21)30-8-6-15(25)7-9-30/h6-7,12-14,16H,5,8-11,15H2,1-4H3,(H,28,29,30);6-7,9-11,15-16H,5,8,12-14H2,1-4H3,(H,27,28,29);4-5,10-12H,3,6-9,13H2,1-2H3,(H,27,28,29);4-5,10-12,15H,3,6-9,13H2,1-2H3,(H,26,27,28).
What are the key properties of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 1976.89 g/mol, XLogP of 16.29, 29 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;1-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 158200031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).