1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide

C31H34ClN7O5 — CID 22487607

IUPAC1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide
SMILESCCC(NC(=O)C1CN(C(=O)COc2ccccc2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H34ClN7O5/c1-4-23(21-10-11-25(42-2)26(16-21)43-3)34-30(41)24-18-37(29(40)19-44-22-8-6-5-7-9-22)14-15-39(24)28-17-27(32)35-31(36-28)38-13-12-33-20-38/h5-13,16-17,20,23-24H,4,14-15,18-19H2,1-3H3,(H,34,41)
InChIKeyOTZWTESVPPLDMD-UHFFFAOYSA-N
MW620.11 g/mol
LogP3.70
Rot. Bonds11

About 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide

1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide (PubChem CID 22487607) has the molecular formula C31H34ClN7O5 and a molecular weight of 620.11 g/mol. Its IUPAC name is 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide
PubChem CID22487607
Molecular FormulaC31H34ClN7O5
Molecular Weight620.11 g/mol
Exact Mass619.23
IUPAC Name1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide
SMILESCCC(NC(=O)C1CN(C(=O)COc2ccccc2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H34ClN7O5/c1-4-23(21-10-11-25(42-2)26(16-21)43-3)34-30(41)24-18-37(29(40)19-44-22-8-6-5-7-9-22)14-15-39(24)28-17-27(32)35-31(36-28)38-13-12-33-20-38/h5-13,16-17,20,23-24H,4,14-15,18-19H2,1-3H3,(H,34,41)
InChIKeyOTZWTESVPPLDMD-UHFFFAOYSA-N
XLogP3.70
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.11
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide?
The IUPAC name of 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide (CID 22487607) is 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide?
The canonical SMILES for 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide is CCC(NC(=O)C1CN(C(=O)COc2ccccc2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide?
The InChIKey is OTZWTESVPPLDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O5/c1-4-23(21-10-11-25(42-2)26(16-21)43-3)34-30(41)24-18-37(29(40)19-44-22-8-6-5-7-9-22)14-15-39(24)28-17-27(32)35-31(36-28)38-13-12-33-20-38/h5-13,16-17,20,23-24H,4,14-15,18-19H2,1-3H3,(H,34,41).
What are the key properties of 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide?
1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide has a molecular weight of 620.11 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[1-(3,4-dimethoxyphenyl)propyl]-4-(2-phenoxyacetyl)piperazine-2-carboxamide is sourced from PubChem (CID 22487607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).