4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide

C28H37ClN8O4 — CID 54230411

About 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide

4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide (PubChem CID 54230411) has the molecular formula C28H37ClN8O4 and a molecular weight of 585.11 g/mol. Its IUPAC name is 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
• PubChem CID: 54230411
• Molecular Formula: C28H37ClN8O4
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.26
• IUPAC Name: 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
• SMILES: CCCNC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCCCc2ccc(OC)c(OC)c2)C1
• InChI: InChI=1S/C28H37ClN8O4/c1-4-9-32-28(39)35-13-14-37(25-17-24(29)33-27(34-25)36-12-11-30-19-36)21(18-35)16-26(38)31-10-5-6-20-7-8-22(40-2)23(15-20)41-3/h7-8,11-12,15,17,19,21H,4-6,9-10,13-14,16,18H2,1-3H3,(H,31,38)(H,32,39)
• InChIKey: QIVVFFOFIJQEDR-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide?

The IUPAC name of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide (CID 54230411) is 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide.

What is the SMILES notation for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide?

The canonical SMILES for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCCCc2ccc(OC)c(OC)c2)C1.

What is the InChIKey of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide?

The InChIKey is QIVVFFOFIJQEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN8O4/c1-4-9-32-28(39)35-13-14-37(25-17-24(29)33-27(34-25)36-12-11-30-19-36)21(18-35)16-26(38)31-10-5-6-20-7-8-22(40-2)23(15-20)41-3/h7-8,11-12,15,17,19,21H,4-6,9-10,13-14,16,18H2,1-3H3,(H,31,38)(H,32,39).

What are the key properties of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide?

4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide has a molecular weight of 585.11 g/mol, XLogP of 3.08, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 54230411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).