1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide

C29H34N6O4 — CID 90519662

About 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide

1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide (PubChem CID 90519662) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide
• PubChem CID: 90519662
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide
• SMILES: CCC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CCN(c3cc(-c4ccc(OC)cc4)ncn3)CC2)cc1
• InChI: InChI=1S/C29H34N6O4/c1-3-27(36)34-23-8-4-21(5-9-23)28(37)30-14-15-31-29(38)22-12-16-35(17-13-22)26-18-25(32-19-33-26)20-6-10-24(39-2)11-7-20/h4-11,18-19,22H,3,12-17H2,1-2H3,(H,30,37)(H,31,38)(H,34,36)
• InChIKey: JWVRQZHTYOUSCD-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide (CID 90519662) is 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide is CCC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CCN(c3cc(-c4ccc(OC)cc4)ncn3)CC2)cc1.

What is the InChIKey of 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide?

The InChIKey is JWVRQZHTYOUSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-3-27(36)34-23-8-4-21(5-9-23)28(37)30-14-15-31-29(38)22-12-16-35(17-13-22)26-18-25(32-19-33-26)20-6-10-24(39-2)11-7-20/h4-11,18-19,22H,3,12-17H2,1-2H3,(H,30,37)(H,31,38)(H,34,36).

What are the key properties of 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide?

1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 90519662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).