3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one

C31H31Cl2N7O4S — CID 18337839

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
SMILESCCCC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(C)=O)CC3)n21
InChIInChI=1S/C31H31Cl2N7O4S/c1-3-8-31(16-22-4-6-23(7-5-22)24-17-34-20-35-18-24)29(42)39(27-14-25(32)13-26(33)15-27)30-36-19-28(40(30)31)45(43,44)38-11-9-37(10-12-38)21(2)41/h4-7,13-15,17-20H,3,8-12,16H2,1-2H3
InChIKeyJDRAHPZDCCKHDW-UHFFFAOYSA-N
MW668.61 g/mol
LogP4.92
Rot. Bonds8

About 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one

3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one (PubChem CID 18337839) has the molecular formula C31H31Cl2N7O4S and a molecular weight of 668.61 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
PubChem CID18337839
Molecular FormulaC31H31Cl2N7O4S
Molecular Weight668.61 g/mol
Exact Mass667.15
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
SMILESCCCC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(C)=O)CC3)n21
InChIInChI=1S/C31H31Cl2N7O4S/c1-3-8-31(16-22-4-6-23(7-5-22)24-17-34-20-35-18-24)29(42)39(27-14-25(32)13-26(33)15-27)30-36-19-28(40(30)31)45(43,44)38-11-9-37(10-12-38)21(2)41/h4-7,13-15,17-20H,3,8-12,16H2,1-2H3
InChIKeyJDRAHPZDCCKHDW-UHFFFAOYSA-N
XLogP4.92
TPSA121.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.61
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one (CID 18337839) is 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one is CCCC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(C)=O)CC3)n21.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
The InChIKey is JDRAHPZDCCKHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N7O4S/c1-3-8-31(16-22-4-6-23(7-5-22)24-17-34-20-35-18-24)29(42)39(27-14-25(32)13-26(33)15-27)30-36-19-28(40(30)31)45(43,44)38-11-9-37(10-12-38)21(2)41/h4-7,13-15,17-20H,3,8-12,16H2,1-2H3.
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one has a molecular weight of 668.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 18337839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).