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

C28H32N8O3 — CID 22560505

IUPAC1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCN(c3cc(-n4ccnc4)ncn3)C(C(=O)NCCc3cccn3C)C2)cc1
InChIInChI=1S/C28H32N8O3/c1-33-12-3-4-22(33)9-10-30-28(38)24-18-34(27(37)16-21-5-7-23(39-2)8-6-21)14-15-36(24)26-17-25(31-19-32-26)35-13-11-29-20-35/h3-8,11-13,17,19-20,24H,9-10,14-16,18H2,1-2H3,(H,30,38)
InChIKeyKALCZSBYICXIOW-UHFFFAOYSA-N
MW528.62 g/mol
LogP1.63
Rot. Bonds9

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

1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide (PubChem CID 22560505) 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-[2-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide
PubChem CID22560505
Molecular FormulaC28H32N8O3
Molecular Weight528.62 g/mol
Exact Mass528.26
IUPAC Name1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCN(c3cc(-n4ccnc4)ncn3)C(C(=O)NCCc3cccn3C)C2)cc1
InChIInChI=1S/C28H32N8O3/c1-33-12-3-4-22(33)9-10-30-28(38)24-18-34(27(37)16-21-5-7-23(39-2)8-6-21)14-15-36(24)26-17-25(31-19-32-26)35-13-11-29-20-35/h3-8,11-13,17,19-20,24H,9-10,14-16,18H2,1-2H3,(H,30,38)
InChIKeyKALCZSBYICXIOW-UHFFFAOYSA-N
XLogP1.63
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 51.63
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-[2-(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-[2-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide (CID 22560505) is 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[2-(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-[2-(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-[2-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide is COc1ccc(CC(=O)N2CCN(c3cc(-n4ccnc4)ncn3)C(C(=O)NCCc3cccn3C)C2)cc1.
What is the InChIKey of 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide?
The InChIKey is KALCZSBYICXIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-33-12-3-4-22(33)9-10-30-28(38)24-18-34(27(37)16-21-5-7-23(39-2)8-6-21)14-15-36(24)26-17-25(31-19-32-26)35-13-11-29-20-35/h3-8,11-13,17,19-20,24H,9-10,14-16,18H2,1-2H3,(H,30,38).
What are the key properties of 1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide?
1-(6-imidazol-1-ylpyrimidin-4-yl)-4-[2-(4-methoxyphenyl)acetyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 1.63, 9 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-[2-(1-methylpyrrol-2-yl)ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 22560505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).