7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide

C104H109Cl2F7N22O13 — CID 158651577

About 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide

7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide (PubChem CID 158651577) has the molecular formula C104H109Cl2F7N22O13 and a molecular weight of 2079.05 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide
• PubChem CID: 158651577
• Molecular Formula: C104H109Cl2F7N22O13
• Molecular Weight: 2079.05 g/mol
• Exact Mass: 2076.78
• IUPAC Name: 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)N[C@H]2CCN(C)C[C@H]2F)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3C)n1.COc1cc(CN(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)CC3)n1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3C)n1
• InChI: InChI=1S/C29H30F4N6O4.C26H29ClN6O3.C25H26ClN5O3.C24H24F3N5O3/c1-15-17-6-5-7-22(24(17)27(41)39(15)3)43-26-18(29(31,32)33)13-34-28(37-26)36-21-9-8-16(12-23(21)42-4)25(40)35-20-10-11-38(2)14-19(20)30;1-16-18-6-5-7-21(23(18)25(34)32(16)3)36-24-19(27)15-28-26(30-24)29-20-9-8-17(14-22(20)35-4)33-12-10-31(2)11-13-33;1-30-10-12-31(13-11-30)17-7-8-19(22(14-17)33-2)28-25-27-15-18(26)24(29-25)34-21-5-3-4-16-6-9-20(32)23(16)21;1-31(2)12-14-8-9-17(19(10-14)34-4)29-23-28-11-16(24(25,26)27)21(30-23)35-18-7-5-6-15-13-32(3)22(33)20(15)18/h5-9,12-13,15,19-20H,10-11,14H2,1-4H3,(H,35,40)(H,34,36,37);5-9,14-16H,10-13H2,1-4H3,(H,28,29,30);3-5,7-8,14-15H,6,9-13H2,1-2H3,(H,27,28,29);5-11H,12-13H2,1-4H3,(H,28,29,30)/t15?,19-,20+;;;/m1.../s1
• InChIKey: IBPSXKWIADWJLB-VKTCUSTOSA-N
• XLogP: 18.77
• TPSA: 351.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2079.05
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide?

The IUPAC name of 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide (CID 158651577) is 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide.

What is the SMILES notation for 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide?

The canonical SMILES for 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide is COc1cc(C(=O)N[C@H]2CCN(C)C[C@H]2F)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3C)n1.COc1cc(CN(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)CC3)n1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3C)n1.

What is the InChIKey of 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide?

The InChIKey is IBPSXKWIADWJLB-VKTCUSTOSA-N. The full InChI is InChI=1S/C29H30F4N6O4.C26H29ClN6O3.C25H26ClN5O3.C24H24F3N5O3/c1-15-17-6-5-7-22(24(17)27(41)39(15)3)43-26-18(29(31,32)33)13-34-28(37-26)36-21-9-8-16(12-23(21)42-4)25(40)35-20-10-11-38(2)14-19(20)30;1-16-18-6-5-7-21(23(18)25(34)32(16)3)36-24-19(27)15-28-26(30-24)29-20-9-8-17(14-22(20)35-4)33-12-10-31(2)11-13-33;1-30-10-12-31(13-11-30)17-7-8-19(22(14-17)33-2)28-25-27-15-18(26)24(29-25)34-21-5-3-4-16-6-9-20(32)23(16)21;1-31(2)12-14-8-9-17(19(10-14)34-4)29-23-28-11-16(24(25,26)27)21(30-23)35-18-7-5-6-15-13-32(3)22(33)20(15)18/h5-9,12-13,15,19-20H,10-11,14H2,1-4H3,(H,35,40)(H,34,36,37);5-9,14-16H,10-13H2,1-4H3,(H,28,29,30);3-5,7-8,14-15H,6,9-13H2,1-2H3,(H,27,28,29);5-11H,12-13H2,1-4H3,(H,28,29,30)/t15?,19-,20+;;;/m1.../s1.

What are the key properties of 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide?

7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide has a molecular weight of 2079.05 g/mol, XLogP of 18.77, 26 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one;7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one;7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one;4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide is sourced from PubChem (CID 158651577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).