2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide

C25H28ClN7O3 — CID 54145740

IUPAC2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
SMILESCOCC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)Nc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C25H28ClN7O3/c1-36-15-24(35)31-9-10-33(22-13-21(26)29-25(30-22)32-8-7-27-16-32)20(14-31)12-23(34)28-19-6-5-17-3-2-4-18(17)11-19/h5-8,11,13,16,20H,2-4,9-10,12,14-15H2,1H3,(H,28,34)
InChIKeyOEGDDZCPRJSHKX-UHFFFAOYSA-N
MW510.00 g/mol
LogP2.50
Rot. Bonds7

About 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide (PubChem CID 54145740) has the molecular formula C25H28ClN7O3 and a molecular weight of 510.00 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide.

Molecular Properties

Compound Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
PubChem CID54145740
Molecular FormulaC25H28ClN7O3
Molecular Weight510.00 g/mol
Exact Mass509.19
IUPAC Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
SMILESCOCC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)Nc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C25H28ClN7O3/c1-36-15-24(35)31-9-10-33(22-13-21(26)29-25(30-22)32-8-7-27-16-32)20(14-31)12-23(34)28-19-6-5-17-3-2-4-18(17)11-19/h5-8,11,13,16,20H,2-4,9-10,12,14-15H2,1H3,(H,28,34)
InChIKeyOEGDDZCPRJSHKX-UHFFFAOYSA-N
XLogP2.50
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.00
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide?
The IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide (CID 54145740) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide.
What is the SMILES notation for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide?
The canonical SMILES for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide is COCC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)Nc2ccc3c(c2)CCC3)C1.
What is the InChIKey of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide?
The InChIKey is OEGDDZCPRJSHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O3/c1-36-15-24(35)31-9-10-33(22-13-21(26)29-25(30-22)32-8-7-27-16-32)20(14-31)12-23(34)28-19-6-5-17-3-2-4-18(17)11-19/h5-8,11,13,16,20H,2-4,9-10,12,14-15H2,1H3,(H,28,34).
What are the key properties of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide?
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide has a molecular weight of 510.00 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide is sourced from PubChem (CID 54145740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).