2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone

C58H69N11O5S2 — CID 157091397

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone (PubChem CID 157091397) has the molecular formula C58H69N11O5S2 and a molecular weight of 1064.40 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone
• PubChem CID: 157091397
• Molecular Formula: C58H69N11O5S2
• Molecular Weight: 1064.40 g/mol
• Exact Mass: 1063.49
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone
• SMILES: CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(O)CC2)CC1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(N2CCCC23CCN(C(=O)N2CCCC2)CC3)nc1
• InChI: InChI=1S/C29H34N6O2S.C29H35N5O3S/c30-24-7-6-21(26-5-3-16-38-26)17-22(24)18-25(36)23-19-31-27(32-20-23)35-13-4-8-29(35)9-14-34(15-10-29)28(37)33-11-1-2-12-33;1-29(8-12-34(13-9-29)28(37)33-10-6-23(35)7-11-33)17-27-31-18-22(19-32-27)25(36)16-21-15-20(4-5-24(21)30)26-3-2-14-38-26/h3,5-7,16-17,19-20H,1-2,4,8-15,18,30H2;2-5,14-15,18-19,23,35H,6-13,16-17,30H2,1H3
• InChIKey: AESAEVVYVVUNKC-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 208.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.40
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone (CID 157091397) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone is CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(O)CC2)CC1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(N2CCCC23CCN(C(=O)N2CCCC2)CC3)nc1.

What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone?

The InChIKey is AESAEVVYVVUNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2S.C29H35N5O3S/c30-24-7-6-21(26-5-3-16-38-26)17-22(24)18-25(36)23-19-31-27(32-20-23)35-13-4-8-29(35)9-14-34(15-10-29)28(37)33-11-1-2-12-33;1-29(8-12-34(13-9-29)28(37)33-10-6-23(35)7-11-33)17-27-31-18-22(19-32-27)25(36)16-21-15-20(4-5-24(21)30)26-3-2-14-38-26/h3,5-7,16-17,19-20H,1-2,4,8-15,18,30H2;2-5,14-15,18-19,23,35H,6-13,16-17,30H2,1H3.

What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone?

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone has a molecular weight of 1064.40 g/mol, XLogP of 9.30, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 157091397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).