4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide

C30H33ClN8O4 — CID 87794429

About 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide

4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide (PubChem CID 87794429) has the molecular formula C30H33ClN8O4 and a molecular weight of 605.10 g/mol. Its IUPAC name is 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
• PubChem CID: 87794429
• Molecular Formula: C30H33ClN8O4
• Molecular Weight: 605.10 g/mol
• Exact Mass: 604.23
• IUPAC Name: 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NC(C)Oc3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C30H33ClN8O4/c1-20-4-8-25(9-5-20)43-21(2)33-28(40)16-23-18-37(30(41)34-22-6-10-24(42-3)11-7-22)14-15-39(23)27-17-26(31)35-29(36-27)38-13-12-32-19-38/h4-13,17,19,21,23H,14-16,18H2,1-3H3,(H,33,40)(H,34,41)
• InChIKey: BRYFRFNQCKGXCI-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.10
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide?

The IUPAC name of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide (CID 87794429) is 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide?

The canonical SMILES for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NC(C)Oc3ccc(C)cc3)C2)cc1.

What is the InChIKey of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide?

The InChIKey is BRYFRFNQCKGXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O4/c1-20-4-8-25(9-5-20)43-21(2)33-28(40)16-23-18-37(30(41)34-22-6-10-24(42-3)11-7-22)14-15-39(23)27-17-26(31)35-29(36-27)38-13-12-32-19-38/h4-13,17,19,21,23H,14-16,18H2,1-3H3,(H,33,40)(H,34,41).

What are the key properties of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide?

4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide has a molecular weight of 605.10 g/mol, XLogP of 4.29, 9 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)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide is sourced from PubChem (CID 87794429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).