[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride

C53H70Cl3N11O3 — CID 159501065

About [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride

[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride (PubChem CID 159501065) has the molecular formula C53H70Cl3N11O3 and a molecular weight of 1015.58 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride.

Molecular Properties

• Compound Name: [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride
• PubChem CID: 159501065
• Molecular Formula: C53H70Cl3N11O3
• Molecular Weight: 1015.58 g/mol
• Exact Mass: 1013.47
• IUPAC Name: [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride
• SMILES: C.Cc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(NCCN(C)C)CC4)cc3)n2)cc1.Cc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(NCCO)CC4)cc3)n2)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C27H34N6O.C25H29N5O2.CH4.3ClH/c1-20-4-6-21(7-5-20)25-12-15-29-27(31-25)30-24-10-8-22(9-11-24)26(34)33-17-13-23(14-18-33)28-16-19-32(2)3;1-18-2-4-19(5-3-18)23-10-13-27-25(29-23)28-22-8-6-20(7-9-22)24(32)30-15-11-21(12-16-30)26-14-17-31;;;;/h4-12,15,23,28H,13-14,16-19H2,1-3H3,(H,29,30,31);2-10,13,21,26,31H,11-12,14-17H2,1H3,(H,27,28,29);1H4;3*1H
• InChIKey: CRRJMTUJAPXGBV-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 163.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.58
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride?

The IUPAC name of [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride (CID 159501065) is [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride.

What is the SMILES notation for [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride?

The canonical SMILES for [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride is C.Cc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(NCCN(C)C)CC4)cc3)n2)cc1.Cc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(NCCO)CC4)cc3)n2)cc1.Cl.Cl.Cl.

What is the InChIKey of [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride?

The InChIKey is CRRJMTUJAPXGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O.C25H29N5O2.CH4.3ClH/c1-20-4-6-21(7-5-20)25-12-15-29-27(31-25)30-24-10-8-22(9-11-24)26(34)33-17-13-23(14-18-33)28-16-19-32(2)3;1-18-2-4-19(5-3-18)23-10-13-27-25(29-23)28-22-8-6-20(7-9-22)24(32)30-15-11-21(12-16-30)26-14-17-31;;;;/h4-12,15,23,28H,13-14,16-19H2,1-3H3,(H,29,30,31);2-10,13,21,26,31H,11-12,14-17H2,1H3,(H,27,28,29);1H4;3*1H.

What are the key properties of [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride?

[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride has a molecular weight of 1015.58 g/mol, XLogP of 9.24, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride is sourced from PubChem (CID 159501065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).