1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

C143H183F6N25O12S5 — CID 160996355

About 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 160996355) has the molecular formula C143H183F6N25O12S5 and a molecular weight of 2718.52 g/mol. Its IUPAC name is 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 160996355
• Molecular Formula: C143H183F6N25O12S5
• Molecular Weight: 2718.52 g/mol
• Exact Mass: 2716.30
• IUPAC Name: 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• SMILES: CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)CC(C)(C)C)c4)n3)cc2C(F)(F)F)CC1.Cc1ccc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1ccc(Nc2ccc(N3CCCCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(CN3CCCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
• InChI: InChI=1S/C29H35F3N6O3S.C29H35F3N4O2S.C29H39N5O2S.C28H37N5O3S.C28H37N5O2S/c1-19-17-33-27(36-26(19)34-21-7-6-8-23(15-21)42(40,41)18-28(3,4)5)35-22-9-10-25(24(16-22)29(30,31)32)38-13-11-37(12-14-38)20(2)39;1-20-11-14-26(33-22-12-13-25(24(18-22)29(30,31)32)36-15-6-5-7-16-36)35-27(20)34-21-9-8-10-23(17-21)39(37,38)19-28(2,3)4;1-22-9-14-27(30-24-12-10-23(11-13-24)20-34-17-15-33(5)16-18-34)32-28(22)31-25-7-6-8-26(19-25)37(35,36)21-29(2,3)4;1-21-19-29-27(31-22-10-12-24(13-11-22)36-17-16-33-14-5-6-15-33)32-26(21)30-23-8-7-9-25(18-23)37(34,35)20-28(2,3)4;1-21-18-29-27(31-23-13-11-22(12-14-23)19-33-15-6-5-7-16-33)32-26(21)30-24-9-8-10-25(17-24)36(34,35)20-28(2,3)4/h6-10,15-17H,11-14,18H2,1-5H3,(H2,33,34,35,36);8-14,17-18H,5-7,15-16,19H2,1-4H3,(H2,33,34,35);6-14,19H,15-18,20-21H2,1-5H3,(H2,30,31,32);7-13,18-19H,5-6,14-17,20H2,1-4H3,(H2,29,30,31,32);8-14,17-18H,5-7,15-16,19-20H2,1-4H3,(H2,29,30,31,32)
• InChIKey: TVHJQESZSCXXKG-UHFFFAOYSA-N
• XLogP: 30.57
• TPSA: 443.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2718.52
LogP ≤ 5	30.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 160996355) is 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)CC(C)(C)C)c4)n3)cc2C(F)(F)F)CC1.Cc1ccc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1ccc(Nc2ccc(N3CCCCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(CN3CCCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.

What is the InChIKey of 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The InChIKey is TVHJQESZSCXXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O3S.C29H35F3N4O2S.C29H39N5O2S.C28H37N5O3S.C28H37N5O2S/c1-19-17-33-27(36-26(19)34-21-7-6-8-23(15-21)42(40,41)18-28(3,4)5)35-22-9-10-25(24(16-22)29(30,31)32)38-13-11-37(12-14-38)20(2)39;1-20-11-14-26(33-22-12-13-25(24(18-22)29(30,31)32)36-15-6-5-7-16-36)35-27(20)34-21-9-8-10-23(17-21)39(37,38)19-28(2,3)4;1-22-9-14-27(30-24-12-10-23(11-13-24)20-34-17-15-33(5)16-18-34)32-28(22)31-25-7-6-8-26(19-25)37(35,36)21-29(2,3)4;1-21-19-29-27(31-22-10-12-24(13-11-22)36-17-16-33-14-5-6-15-33)32-26(21)30-23-8-7-9-25(18-23)37(34,35)20-28(2,3)4;1-21-18-29-27(31-23-13-11-22(12-14-23)19-33-15-6-5-7-16-33)32-26(21)30-24-9-8-10-25(17-24)36(34,35)20-28(2,3)4/h6-10,15-17H,11-14,18H2,1-5H3,(H2,33,34,35,36);8-14,17-18H,5-7,15-16,19H2,1-4H3,(H2,33,34,35);6-14,19H,15-18,20-21H2,1-5H3,(H2,30,31,32);7-13,18-19H,5-6,14-17,20H2,1-4H3,(H2,29,30,31,32);8-14,17-18H,5-7,15-16,19-20H2,1-4H3,(H2,29,30,31,32).

What are the key properties of 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2718.52 g/mol, XLogP of 30.57, 40 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-2,6-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 160996355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).