4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone

C118H142Cl2FN19O9S2 — CID 157257073

About 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone (PubChem CID 157257073) has the molecular formula C118H142Cl2FN19O9S2 and a molecular weight of 2124.60 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone
• PubChem CID: 157257073
• Molecular Formula: C118H142Cl2FN19O9S2
• Molecular Weight: 2124.60 g/mol
• Exact Mass: 2122.00
• IUPAC Name: 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone
• SMILES: CN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Cc4ccc(C(=O)CC5CC5)cc4)n3)cc2)CC1.Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)nc1Cc1ccc(C(=O)CC2CC2)cc1
• InChI: InChI=1S/C30H38ClN5O3S.C30H35N5O2.C29H37ClN4O2S.C29H32FN5O2/c1-20-18-32-29(34-24-9-7-22(8-10-24)28(37)33-25-12-14-36(5)15-13-25)35-27(20)17-21-6-11-26(31)23(16-21)19-40(38,39)30(2,3)4;1-21-20-31-30(33-27(21)17-22-5-9-25(10-6-22)28(36)18-23-3-4-23)32-26-11-7-24(8-12-26)19-29(37)35-15-13-34(2)14-16-35;1-20-18-31-28(32-25-9-7-22(8-10-25)23-12-14-34(5)15-13-23)33-27(20)17-21-6-11-26(30)24(16-21)19-37(35,36)29(2,3)4;1-34-12-14-35(15-13-34)28(37)18-22-6-10-24(11-7-22)32-29-31-19-25(30)26(33-29)16-20-4-8-23(9-5-20)27(36)17-21-2-3-21/h6-11,16,18,25H,12-15,17,19H2,1-5H3,(H,33,37)(H,32,34,35);5-12,20,23H,3-4,13-19H2,1-2H3,(H,31,32,33);6-11,16,18,23H,12-15,17,19H2,1-5H3,(H,31,32,33);4-11,19,21H,2-3,12-18H2,1H3,(H,31,32,33)
• InChIKey: AWZYKHCWMIJGOM-UHFFFAOYSA-N
• XLogP: 20.27
• TPSA: 336.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2124.60
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone?

The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone (CID 157257073) is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone.

What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone?

The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone is CN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Cc4ccc(C(=O)CC5CC5)cc4)n3)cc2)CC1.Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)nc1Cc1ccc(C(=O)CC2CC2)cc1.

What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone?

The InChIKey is AWZYKHCWMIJGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O3S.C30H35N5O2.C29H37ClN4O2S.C29H32FN5O2/c1-20-18-32-29(34-24-9-7-22(8-10-24)28(37)33-25-12-14-36(5)15-13-25)35-27(20)17-21-6-11-26(31)23(16-21)19-40(38,39)30(2,3)4;1-21-20-31-30(33-27(21)17-22-5-9-25(10-6-22)28(36)18-23-3-4-23)32-26-11-7-24(8-12-26)19-29(37)35-15-13-34(2)14-16-35;1-20-18-31-28(32-25-9-7-22(8-10-25)23-12-14-34(5)15-13-23)33-27(20)17-21-6-11-26(30)24(16-21)19-37(35,36)29(2,3)4;1-34-12-14-35(15-13-34)28(37)18-22-6-10-24(11-7-22)32-29-31-19-25(30)26(33-29)16-20-4-8-23(9-5-20)27(36)17-21-2-3-21/h6-11,16,18,25H,12-15,17,19H2,1-5H3,(H,33,37)(H,32,34,35);5-12,20,23H,3-4,13-19H2,1-2H3,(H,31,32,33);6-11,16,18,23H,12-15,17,19H2,1-5H3,(H,31,32,33);4-11,19,21H,2-3,12-18H2,1H3,(H,31,32,33).

What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone?

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone has a molecular weight of 2124.60 g/mol, XLogP of 20.27, 33 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 157257073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).