6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one

C124H145Cl5N26O17 — CID 167668162

IUPAC6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(N4CCC(C)CC4)ccc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCC(CC)CC4)ccc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C(C)(C)C)CC4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C)C(=O)C4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(CC)C(=O)C4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C26H33ClN6O3.C26H31ClN4O3.C25H29ClN4O3.C24H27ClN6O4.C23H25ClN6O4/c1-6-19(34)16-36-22-14-17-13-18(7-8-21(17)31(5)24(22)35)29-23-20(27)15-28-25(30-23)32-9-11-33(12-10-32)26(2,3)4;1-4-17-10-12-31(13-11-17)24-9-7-21(27)25(29-24)28-19-6-8-22-18(14-19)15-23(26(33)30(22)3)34-16-20(32)5-2;1-4-19(31)15-33-22-14-17-13-18(5-7-21(17)29(3)25(22)32)27-24-20(26)6-8-23(28-24)30-11-9-16(2)10-12-30;1-4-17(32)14-35-20-11-15-10-16(6-7-19(15)29(3)23(20)34)27-22-18(25)12-26-24(28-22)31-9-8-30(5-2)21(33)13-31;1-4-16(31)13-34-19-10-14-9-15(5-6-18(14)29(3)22(19)33)26-21-17(24)11-25-23(27-21)30-8-7-28(2)20(32)12-30/h7-8,13-15H,6,9-12,16H2,1-5H3,(H,28,29,30);6-9,14-15,17H,4-5,10-13,16H2,1-3H3,(H,28,29);5-8,13-14,16H,4,9-12,15H2,1-3H3,(H,27,28);6-7,10-12H,4-5,8-9,13-14H2,1-3H3,(H,26,27,28);5-6,9-11H,4,7-8,12-13H2,1-3H3,(H,25,26,27)
InChIKeySYAMARVGFWFMKK-UHFFFAOYSA-N
MW2448.95 g/mol
LogP19.36
Rot. Bonds37

About 6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one

6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one (PubChem CID 167668162) has the molecular formula C124H145Cl5N26O17 and a molecular weight of 2448.95 g/mol. Its IUPAC name is 6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one.

Molecular Properties

Compound Name6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
PubChem CID167668162
Molecular FormulaC124H145Cl5N26O17
Molecular Weight2448.95 g/mol
Exact Mass2444.97
IUPAC Name6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(N4CCC(C)CC4)ccc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCC(CC)CC4)ccc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C(C)(C)C)CC4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C)C(=O)C4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(CC)C(=O)C4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C26H33ClN6O3.C26H31ClN4O3.C25H29ClN4O3.C24H27ClN6O4.C23H25ClN6O4/c1-6-19(34)16-36-22-14-17-13-18(7-8-21(17)31(5)24(22)35)29-23-20(27)15-28-25(30-23)32-9-11-33(12-10-32)26(2,3)4;1-4-17-10-12-31(13-11-17)24-9-7-21(27)25(29-24)28-19-6-8-22-18(14-19)15-23(26(33)30(22)3)34-16-20(32)5-2;1-4-19(31)15-33-22-14-17-13-18(5-7-21(17)29(3)25(22)32)27-24-20(26)6-8-23(28-24)30-11-9-16(2)10-12-30;1-4-17(32)14-35-20-11-15-10-16(6-7-19(15)29(3)23(20)34)27-22-18(25)12-26-24(28-22)31-9-8-30(5-2)21(33)13-31;1-4-16(31)13-34-19-10-14-9-15(5-6-18(14)29(3)22(19)33)26-21-17(24)11-25-23(27-21)30-8-7-28(2)20(32)12-30/h7-8,13-15H,6,9-12,16H2,1-5H3,(H,28,29,30);6-9,14-15,17H,4-5,10-13,16H2,1-3H3,(H,28,29);5-8,13-14,16H,4,9-12,15H2,1-3H3,(H,27,28);6-7,10-12H,4-5,8-9,13-14H2,1-3H3,(H,26,27,28);5-6,9-11H,4,7-8,12-13H2,1-3H3,(H,25,26,27)
InChIKeySYAMARVGFWFMKK-UHFFFAOYSA-N
XLogP19.36
TPSA464.83 Ų
H-Bond Donors5
H-Bond Acceptors41
Rotatable Bonds37
Heavy Atoms172
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002448.95
LogP ≤ 519.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1041

Analyze 6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one?
The IUPAC name of 6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one (CID 167668162) is 6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one.
What is the SMILES notation for 6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one?
The canonical SMILES for 6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one is CCC(=O)COc1cc2cc(Nc3nc(N4CCC(C)CC4)ccc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCC(CC)CC4)ccc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C(C)(C)C)CC4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C)C(=O)C4)ncc3Cl)ccc2n(C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(CC)C(=O)C4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one?
The InChIKey is SYAMARVGFWFMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O3.C26H31ClN4O3.C25H29ClN4O3.C24H27ClN6O4.C23H25ClN6O4/c1-6-19(34)16-36-22-14-17-13-18(7-8-21(17)31(5)24(22)35)29-23-20(27)15-28-25(30-23)32-9-11-33(12-10-32)26(2,3)4;1-4-17-10-12-31(13-11-17)24-9-7-21(27)25(29-24)28-19-6-8-22-18(14-19)15-23(26(33)30(22)3)34-16-20(32)5-2;1-4-19(31)15-33-22-14-17-13-18(5-7-21(17)29(3)25(22)32)27-24-20(26)6-8-23(28-24)30-11-9-16(2)10-12-30;1-4-17(32)14-35-20-11-15-10-16(6-7-19(15)29(3)23(20)34)27-22-18(25)12-26-24(28-22)31-9-8-30(5-2)21(33)13-31;1-4-16(31)13-34-19-10-14-9-15(5-6-18(14)29(3)22(19)33)26-21-17(24)11-25-23(27-21)30-8-7-28(2)20(32)12-30/h7-8,13-15H,6,9-12,16H2,1-5H3,(H,28,29,30);6-9,14-15,17H,4-5,10-13,16H2,1-3H3,(H,28,29);5-8,13-14,16H,4,9-12,15H2,1-3H3,(H,27,28);6-7,10-12H,4-5,8-9,13-14H2,1-3H3,(H,26,27,28);5-6,9-11H,4,7-8,12-13H2,1-3H3,(H,25,26,27).
What are the key properties of 6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one?
6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one has a molecular weight of 2448.95 g/mol, XLogP of 19.36, 37 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-tert-butylpiperazin-1-yl)-5-chloropyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-ethylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[[3-chloro-6-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one is sourced from PubChem (CID 167668162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).