2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone

C102H104N20O3S3 — CID 158799338

IUPAC2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone
SMILESCc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3cnns3)c2)n1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3sncc3C)c2)n1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3snnc3C)c2)n1
InChIInChI=1S/C35H36N6OS.C34H35N7OS.C33H33N7OS/c1-24-4-5-27(17-33(42)28-8-6-26(7-9-28)23-41-14-12-40(3)13-15-41)16-29(24)19-34-37-11-10-32(39-34)30-18-31(22-36-21-30)35-25(2)20-38-43-35;1-23-4-5-26(17-32(42)27-8-6-25(7-9-27)22-41-14-12-40(3)13-15-41)16-28(23)19-33-36-11-10-31(37-33)29-18-30(21-35-20-29)34-24(2)38-39-43-34;1-23-3-4-25(16-31(41)26-7-5-24(6-8-26)22-40-13-11-39(2)12-14-40)15-27(23)18-33-35-10-9-30(37-33)28-17-29(20-34-19-28)32-21-36-38-42-32/h4-11,16,18,20-22H,12-15,17,19,23H2,1-3H3;4-11,16,18,20-21H,12-15,17,19,22H2,1-3H3;3-10,15,17,19-21H,11-14,16,18,22H2,1-2H3
InChIKeyITGXSGPGCWRQOB-UHFFFAOYSA-N
MW1754.29 g/mol
LogP16.61
Rot. Bonds27

About 2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone

2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone (PubChem CID 158799338) has the molecular formula C102H104N20O3S3 and a molecular weight of 1754.29 g/mol. Its IUPAC name is 2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone
PubChem CID158799338
Molecular FormulaC102H104N20O3S3
Molecular Weight1754.29 g/mol
Exact Mass1752.78
IUPAC Name2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone
SMILESCc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3cnns3)c2)n1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3sncc3C)c2)n1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3snnc3C)c2)n1
InChIInChI=1S/C35H36N6OS.C34H35N7OS.C33H33N7OS/c1-24-4-5-27(17-33(42)28-8-6-26(7-9-28)23-41-14-12-40(3)13-15-41)16-29(24)19-34-37-11-10-32(39-34)30-18-31(22-36-21-30)35-25(2)20-38-43-35;1-23-4-5-26(17-32(42)27-8-6-25(7-9-27)22-41-14-12-40(3)13-15-41)16-28(23)19-33-36-11-10-31(37-33)29-18-30(21-35-20-29)34-24(2)38-39-43-34;1-23-3-4-25(16-31(41)26-7-5-24(6-8-26)22-40-13-11-39(2)12-14-40)15-27(23)18-33-35-10-9-30(37-33)28-17-29(20-34-19-28)32-21-36-38-42-32/h4-11,16,18,20-22H,12-15,17,19,23H2,1-3H3;4-11,16,18,20-21H,12-15,17,19,22H2,1-3H3;3-10,15,17,19-21H,11-14,16,18,22H2,1-2H3
InChIKeyITGXSGPGCWRQOB-UHFFFAOYSA-N
XLogP16.61
TPSA251.11 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.29
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone
CID 160817387
2-[4-methyl-3-[[4-[5-(5-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 158655084
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
CID 157193040
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide
CID 157278227
N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 148634227
N-[4-methyl-3-[[4-[5-(5-methyl-1,2-oxazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide
CID 157278226
[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 157474146
1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one
CID 149049477
2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone
CID 147397597
3-chloro-4-methyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione
CID 162093101
5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile
CID 159281480
1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 152860576

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone?
The IUPAC name of 2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone (CID 158799338) is 2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone?
The canonical SMILES for 2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone is Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3cnns3)c2)n1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3sncc3C)c2)n1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3snnc3C)c2)n1.
What is the InChIKey of 2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone?
The InChIKey is ITGXSGPGCWRQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6OS.C34H35N7OS.C33H33N7OS/c1-24-4-5-27(17-33(42)28-8-6-26(7-9-28)23-41-14-12-40(3)13-15-41)16-29(24)19-34-37-11-10-32(39-34)30-18-31(22-36-21-30)35-25(2)20-38-43-35;1-23-4-5-26(17-32(42)27-8-6-25(7-9-27)22-41-14-12-40(3)13-15-41)16-28(23)19-33-36-11-10-31(37-33)29-18-30(21-35-20-29)34-24(2)38-39-43-34;1-23-3-4-25(16-31(41)26-7-5-24(6-8-26)22-40-13-11-39(2)12-14-40)15-27(23)18-33-35-10-9-30(37-33)28-17-29(20-34-19-28)32-21-36-38-42-32/h4-11,16,18,20-22H,12-15,17,19,23H2,1-3H3;4-11,16,18,20-21H,12-15,17,19,22H2,1-3H3;3-10,15,17,19-21H,11-14,16,18,22H2,1-2H3.
What are the key properties of 2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone?
2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone has a molecular weight of 1754.29 g/mol, XLogP of 16.61, 27 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[[4-[5-(4-methylthiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-methyl-3-[[4-[5-(4-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(thiadiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 158799338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).