1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate

C122H105Cl3N14O10 — CID 157222064

IUPAC1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
SMILESCc1ccc(CC(=O)c2ccc(CC(=O)CCl)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC3COC3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc3c(CN(C)C)c[nH]c3c2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C35H27Cl2N3O4.C30H29N5O.C29H25N3O3.C28H24ClN3O2/c1-22-7-8-24(16-27(22)19-33-39-15-13-31(40-33)26-4-3-14-38-20-26)18-32(42)25-11-9-23(10-12-25)17-28(41)21-44-35(43)34-29(36)5-2-6-30(34)37;1-20-6-7-21(13-24(20)16-30-32-12-10-27(34-30)23-5-4-11-31-17-23)14-29(36)22-8-9-26-25(19-35(2)3)18-33-28(26)15-22;1-19-4-5-21(15-27(33)22-8-6-20(7-9-22)13-25-18-35-29(25)34)14-24(19)16-28-31-12-10-26(32-28)23-3-2-11-30-17-23;1-19-4-5-21(15-27(34)22-8-6-20(7-9-22)14-25(33)17-29)13-24(19)16-28-31-12-10-26(32-28)23-3-2-11-30-18-23/h2-16,20H,17-19,21H2,1H3;4-13,15,17-18,33H,14,16,19H2,1-3H3;2-12,14,17,25H,13,15-16,18H2,1H3;2-13,18H,14-17H2,1H3
InChIKeyATCMNMHQCIIZFW-UHFFFAOYSA-N
MW2033.63 g/mol
LogP22.34
Rot. Bonds36

About 1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate

1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate (PubChem CID 157222064) has the molecular formula C122H105Cl3N14O10 and a molecular weight of 2033.63 g/mol. Its IUPAC name is 1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
PubChem CID157222064
Molecular FormulaC122H105Cl3N14O10
Molecular Weight2033.63 g/mol
Exact Mass2030.72
IUPAC Name1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
SMILESCc1ccc(CC(=O)c2ccc(CC(=O)CCl)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC3COC3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc3c(CN(C)C)c[nH]c3c2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C35H27Cl2N3O4.C30H29N5O.C29H25N3O3.C28H24ClN3O2/c1-22-7-8-24(16-27(22)19-33-39-15-13-31(40-33)26-4-3-14-38-20-26)18-32(42)25-11-9-23(10-12-25)17-28(41)21-44-35(43)34-29(36)5-2-6-30(34)37;1-20-6-7-21(13-24(20)16-30-32-12-10-27(34-30)23-5-4-11-31-17-23)14-29(36)22-8-9-26-25(19-35(2)3)18-33-28(26)15-22;1-19-4-5-21(15-27(33)22-8-6-20(7-9-22)13-25-18-35-29(25)34)14-24(19)16-28-31-12-10-26(32-28)23-3-2-11-30-17-23;1-19-4-5-21(15-27(34)22-8-6-20(7-9-22)14-25(33)17-29)13-24(19)16-28-31-12-10-26(32-28)23-3-2-11-30-18-23/h2-16,20H,17-19,21H2,1H3;4-13,15,17-18,33H,14,16,19H2,1-3H3;2-12,14,17,25H,13,15-16,18H2,1H3;2-13,18H,14-17H2,1H3
InChIKeyATCMNMHQCIIZFW-UHFFFAOYSA-N
XLogP22.34
TPSA328.73 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002033.63
LogP ≤ 522.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze 1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate with MolForge

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Related Compounds

N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
CID 157486724

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?
The IUPAC name of 1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate (CID 157222064) is 1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate.
What is the SMILES notation for 1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?
The canonical SMILES for 1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate is Cc1ccc(CC(=O)c2ccc(CC(=O)CCl)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC3COC3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc3c(CN(C)C)c[nH]c3c2)cc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of 1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?
The InChIKey is ATCMNMHQCIIZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Cl2N3O4.C30H29N5O.C29H25N3O3.C28H24ClN3O2/c1-22-7-8-24(16-27(22)19-33-39-15-13-31(40-33)26-4-3-14-38-20-26)18-32(42)25-11-9-23(10-12-25)17-28(41)21-44-35(43)34-29(36)5-2-6-30(34)37;1-20-6-7-21(13-24(20)16-30-32-12-10-27(34-30)23-5-4-11-31-17-23)14-29(36)22-8-9-26-25(19-35(2)3)18-33-28(26)15-22;1-19-4-5-21(15-27(33)22-8-6-20(7-9-22)13-25-18-35-29(25)34)14-24(19)16-28-31-12-10-26(32-28)23-3-2-11-30-17-23;1-19-4-5-21(15-27(34)22-8-6-20(7-9-22)14-25(33)17-29)13-24(19)16-28-31-12-10-26(32-28)23-3-2-11-30-18-23/h2-16,20H,17-19,21H2,1H3;4-13,15,17-18,33H,14,16,19H2,1-3H3;2-12,14,17,25H,13,15-16,18H2,1H3;2-13,18H,14-17H2,1H3.
What are the key properties of 1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?
1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate has a molecular weight of 2033.63 g/mol, XLogP of 22.34, 36 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]propan-2-one;1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]oxetan-2-one;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 157222064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).