2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone

C56H70N10O3S2 — CID 157344846

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone (PubChem CID 157344846) has the molecular formula C56H70N10O3S2 and a molecular weight of 995.38 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone
• PubChem CID: 157344846
• Molecular Formula: C56H70N10O3S2
• Molecular Weight: 995.38 g/mol
• Exact Mass: 994.51
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone
• SMILES: CC(C)C1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCN(C)CC2)CC1.CC(C)C1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCNCC1
• InChI: InChI=1S/C31H40N6O2S.C25H30N4OS/c1-22(2)31(8-10-36(11-9-31)30(39)37-14-12-35(3)13-15-37)19-29-33-20-25(21-34-29)27(38)18-24-17-23(6-7-26(24)32)28-5-4-16-40-28;1-17(2)25(7-9-27-10-8-25)14-24-28-15-20(16-29-24)22(30)13-19-12-18(5-6-21(19)26)23-4-3-11-31-23/h4-7,16-17,20-22H,8-15,18-19,32H2,1-3H3;3-6,11-12,15-17,27H,7-10,13-14,26H2,1-2H3
• InChIKey: BGVHVPQQWOEXTJ-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 176.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.38
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone (CID 157344846) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone is CC(C)C1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCN(C)CC2)CC1.CC(C)C1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCNCC1.

What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone?

The InChIKey is BGVHVPQQWOEXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2S.C25H30N4OS/c1-22(2)31(8-10-36(11-9-31)30(39)37-14-12-35(3)13-15-37)19-29-33-20-25(21-34-29)27(38)18-24-17-23(6-7-26(24)32)28-5-4-16-40-28;1-17(2)25(7-9-27-10-8-25)14-24-28-15-20(16-29-24)22(30)13-19-12-18(5-6-21(19)26)23-4-3-11-31-23/h4-7,16-17,20-22H,8-15,18-19,32H2,1-3H3;3-6,11-12,15-17,27H,7-10,13-14,26H2,1-2H3.

What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone?

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone has a molecular weight of 995.38 g/mol, XLogP of 9.64, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 157344846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).