4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone

C50H59N9O3S2 — CID 158384541

About 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone

4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone (PubChem CID 158384541) has the molecular formula C50H59N9O3S2 and a molecular weight of 898.22 g/mol. Its IUPAC name is 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone
• PubChem CID: 158384541
• Molecular Formula: C50H59N9O3S2
• Molecular Weight: 898.22 g/mol
• Exact Mass: 897.42
• IUPAC Name: 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone
• SMILES: CC(C)NC(=O)N1CCC(C)(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1.CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCNCC1
• InChI: InChI=1S/C27H33N5O2S.C23H26N4OS/c1-18(2)31-26(34)32-10-8-27(3,9-11-32)15-25-29-16-21(17-30-25)23(33)14-20-13-19(6-7-22(20)28)24-5-4-12-35-24;1-23(6-8-25-9-7-23)13-22-26-14-18(15-27-22)20(28)12-17-11-16(4-5-19(17)24)21-3-2-10-29-21/h4-7,12-13,16-18H,8-11,14-15,28H2,1-3H3,(H,31,34);2-5,10-11,14-15,25H,6-9,12-13,24H2,1H3
• InChIKey: GWFBCVNCTRYMBC-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 182.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.22
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone?

The IUPAC name of 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone (CID 158384541) is 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone?

The canonical SMILES for 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone is CC(C)NC(=O)N1CCC(C)(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1.CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCNCC1.

What is the InChIKey of 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone?

The InChIKey is GWFBCVNCTRYMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S.C23H26N4OS/c1-18(2)31-26(34)32-10-8-27(3,9-11-32)15-25-29-16-21(17-30-25)23(33)14-20-13-19(6-7-22(20)28)24-5-4-12-35-24;1-23(6-8-25-9-7-23)13-22-26-14-18(15-27-22)20(28)12-17-11-16(4-5-19(17)24)21-3-2-10-29-21/h4-7,12-13,16-18H,8-11,14-15,28H2,1-3H3,(H,31,34);2-5,10-11,14-15,25H,6-9,12-13,24H2,1H3.

What are the key properties of 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone?

4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone has a molecular weight of 898.22 g/mol, XLogP of 9.12, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 158384541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).