1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one

C126H156Cl5N29O16 — CID 167554364

About 1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one

1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one (PubChem CID 167554364) has the molecular formula C126H156Cl5N29O16 and a molecular weight of 2510.09 g/mol. Its IUPAC name is 1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one.

Molecular Properties

• Compound Name: 1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one
• PubChem CID: 167554364
• Molecular Formula: C126H156Cl5N29O16
• Molecular Weight: 2510.09 g/mol
• Exact Mass: 2506.07
• IUPAC Name: 1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one
• SMILES: CCC(=O)COC1=Cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc2CC1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc2n(CCN(C)C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc2n(CCOC)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc2n(CCN(C)C)c1=O.CCCCn1c(=O)c(OCC(=O)CC)cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc21
• InChI: InChI=1S/C26H34ClN7O3.2C26H33ClN6O3.C25H30ClN5O4.C23H26ClN5O3/c1-5-20(35)17-37-23-15-18-14-19(6-7-22(18)34(25(23)36)13-8-31(2)3)29-24-21(27)16-28-26(30-24)33-11-9-32(4)10-12-33;1-4-20(34)17-36-23-15-18-14-19(8-9-22(18)33(25(23)35)13-12-31(2)3)29-24-21(27)16-28-26(30-24)32-10-6-5-7-11-32;1-4-6-9-33-22-8-7-19(14-18(22)15-23(25(33)35)36-17-20(34)5-2)29-24-21(27)16-28-26(30-24)32-12-10-31(3)11-13-32;1-3-19(32)16-35-22-14-17-13-18(7-8-21(17)31(24(22)33)11-12-34-2)28-23-20(26)15-27-25(29-23)30-9-5-4-6-10-30;1-3-18(30)14-32-21-12-16-10-17(5-4-15(16)11-20(21)31)26-22-19(24)13-25-23(27-22)29-8-6-28(2)7-9-29/h6-7,14-16H,5,8-13,17H2,1-4H3,(H,28,29,30);8-9,14-16H,4-7,10-13,17H2,1-3H3,(H,28,29,30);7-8,14-16H,4-6,9-13,17H2,1-3H3,(H,28,29,30);7-8,13-15H,3-6,9-12,16H2,1-2H3,(H,27,28,29);4-5,10,12-13H,3,6-9,11,14H2,1-2H3,(H,25,26,27)
• InChIKey: CUVWHBAHYGTMID-UHFFFAOYSA-N
• XLogP: 18.33
• TPSA: 467.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 47
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2510.09
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one?

The IUPAC name of 1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one (CID 167554364) is 1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one.

What is the SMILES notation for 1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one?

The canonical SMILES for 1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one is CCC(=O)COC1=Cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc2CC1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc2n(CCN(C)C)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc2n(CCOC)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc2n(CCN(C)C)c1=O.CCCCn1c(=O)c(OCC(=O)CC)cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc21.

What is the InChIKey of 1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one?

The InChIKey is CUVWHBAHYGTMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O3.2C26H33ClN6O3.C25H30ClN5O4.C23H26ClN5O3/c1-5-20(35)17-37-23-15-18-14-19(6-7-22(18)34(25(23)36)13-8-31(2)3)29-24-21(27)16-28-26(30-24)33-11-9-32(4)10-12-33;1-4-20(34)17-36-23-15-18-14-19(8-9-22(18)33(25(23)35)13-12-31(2)3)29-24-21(27)16-28-26(30-24)32-10-6-5-7-11-32;1-4-6-9-33-22-8-7-19(14-18(22)15-23(25(33)35)36-17-20(34)5-2)29-24-21(27)16-28-26(30-24)32-12-10-31(3)11-13-32;1-3-19(32)16-35-22-14-17-13-18(7-8-21(17)31(24(22)33)11-12-34-2)28-23-20(26)15-27-25(29-23)30-9-5-4-6-10-30;1-3-18(30)14-32-21-12-16-10-17(5-4-15(16)11-20(21)31)26-22-19(24)13-25-23(27-22)29-8-6-28(2)7-9-29/h6-7,14-16H,5,8-13,17H2,1-4H3,(H,28,29,30);8-9,14-16H,4-7,10-13,17H2,1-3H3,(H,28,29,30);7-8,14-16H,4-6,9-13,17H2,1-3H3,(H,28,29,30);7-8,13-15H,3-6,9-12,16H2,1-2H3,(H,27,28,29);4-5,10,12-13H,3,6-9,11,14H2,1-2H3,(H,25,26,27).

What are the key properties of 1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one?

1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one has a molecular weight of 2510.09 g/mol, XLogP of 18.33, 47 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one is sourced from PubChem (CID 167554364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).