1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide

C28H32N8O3 — CID 22488408

IUPAC1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCN(c3cc(-n4ccnc4)ncn3)C(C(=O)NC(C)c3cccn3C)C2)cc1
InChIInChI=1S/C28H32N8O3/c1-20(23-5-4-11-33(23)2)32-28(38)24-17-34(27(37)15-21-6-8-22(39-3)9-7-21)13-14-36(24)26-16-25(30-18-31-26)35-12-10-29-19-35/h4-12,16,18-20,24H,13-15,17H2,1-3H3,(H,32,38)
InChIKeyLMUSWRYAMZWRMT-UHFFFAOYSA-N
MW528.62 g/mol
LogP2.15
Rot. Bonds8

About 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide

1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide (PubChem CID 22488408) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide
PubChem CID22488408
Molecular FormulaC28H32N8O3
Molecular Weight528.62 g/mol
Exact Mass528.26
IUPAC Name1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCN(c3cc(-n4ccnc4)ncn3)C(C(=O)NC(C)c3cccn3C)C2)cc1
InChIInChI=1S/C28H32N8O3/c1-20(23-5-4-11-33(23)2)32-28(38)24-17-34(27(37)15-21-6-8-22(39-3)9-7-21)13-14-36(24)26-16-25(30-18-31-26)35-12-10-29-19-35/h4-12,16,18-20,24H,13-15,17H2,1-3H3,(H,32,38)
InChIKeyLMUSWRYAMZWRMT-UHFFFAOYSA-N
XLogP2.15
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide?
The IUPAC name of 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide (CID 22488408) is 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide?
The canonical SMILES for 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide is COc1ccc(CC(=O)N2CCN(c3cc(-n4ccnc4)ncn3)C(C(=O)NC(C)c3cccn3C)C2)cc1.
What is the InChIKey of 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide?
The InChIKey is LMUSWRYAMZWRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-20(23-5-4-11-33(23)2)32-28(38)24-17-34(27(37)15-21-6-8-22(39-3)9-7-21)13-14-36(24)26-16-25(30-18-31-26)35-12-10-29-19-35/h4-12,16,18-20,24H,13-15,17H2,1-3H3,(H,32,38).
What are the key properties of 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide?
1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[1-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 22488408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).