ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide)

C148H167N35O5 — CID 162218775

IUPACethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide)
SMILESCC.CC.CC.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1N(C)c1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/2C29H31N7O.3C28H29N7O.3C2H6/c1-21-5-10-25(33-28(37)23-8-6-22(7-9-23)20-36-16-14-30-15-17-36)18-27(21)35(2)29-32-13-11-26(34-29)24-4-3-12-31-19-24;1-20-5-10-25(16-27(20)35-29-32-13-11-26(34-29)24-4-3-12-30-18-24)33-28(37)23-8-6-22(7-9-23)19-36-15-14-31-17-21(36)2;3*1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35;3*1-2/h3-13,18-19,30H,14-17,20H2,1-2H3,(H,33,37);3-13,16,18,21,31H,14-15,17,19H2,1-2H3,(H,33,37)(H,32,34,35);3*2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34);3*1-2H3
InChIKeyZTVKSNUQHFNQQR-UHFFFAOYSA-N
MW2516.20 g/mol
LogP24.73
Rot. Bonds35

About ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide)

ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide) (PubChem CID 162218775) has the molecular formula C148H167N35O5 and a molecular weight of 2516.20 g/mol. Its IUPAC name is ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide).

Molecular Properties

Compound Nameethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide)
PubChem CID162218775
Molecular FormulaC148H167N35O5
Molecular Weight2516.20 g/mol
Exact Mass2514.39
IUPAC Nameethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide)
SMILESCC.CC.CC.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1N(C)c1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/2C29H31N7O.3C28H29N7O.3C2H6/c1-21-5-10-25(33-28(37)23-8-6-22(7-9-23)20-36-16-14-30-15-17-36)18-27(21)35(2)29-32-13-11-26(34-29)24-4-3-12-31-19-24;1-20-5-10-25(16-27(20)35-29-32-13-11-26(34-29)24-4-3-12-30-18-24)33-28(37)23-8-6-22(7-9-23)19-36-15-14-31-17-21(36)2;3*1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35;3*1-2/h3-13,18-19,30H,14-17,20H2,1-2H3,(H,33,37);3-13,16,18,21,31H,14-15,17,19H2,1-2H3,(H,33,37)(H,32,34,35);3*2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34);3*1-2H3
InChIKeyZTVKSNUQHFNQQR-UHFFFAOYSA-N
XLogP24.73
TPSA466.56 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds35
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002516.20
LogP ≤ 524.73
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

Analyze ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide) with MolForge

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Related Compounds

methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 10188302
N-[4-(dideuteriomethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 87501690
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;phenyl acetate
CID 68906377
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-oxidopiperidin-1-ium
CID 155885551
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide
CID 44816728
methanesulfonic acid;4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 86595339
guanidine;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride
CID 173080648
4-[(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)phenyl]benzamide
CID 44816547
[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid
CID 56962651
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;propane;bis(N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
CID 161040635

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide)?
The IUPAC name of ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide) (CID 162218775) is ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide).
What is the SMILES notation for ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide)?
The canonical SMILES for ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide) is CC.CC.CC.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1N(C)c1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3C)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide)?
The InChIKey is ZTVKSNUQHFNQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H31N7O.3C28H29N7O.3C2H6/c1-21-5-10-25(33-28(37)23-8-6-22(7-9-23)20-36-16-14-30-15-17-36)18-27(21)35(2)29-32-13-11-26(34-29)24-4-3-12-31-19-24;1-20-5-10-25(16-27(20)35-29-32-13-11-26(34-29)24-4-3-12-30-18-24)33-28(37)23-8-6-22(7-9-23)19-36-15-14-31-17-21(36)2;3*1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35;3*1-2/h3-13,18-19,30H,14-17,20H2,1-2H3,(H,33,37);3-13,16,18,21,31H,14-15,17,19H2,1-2H3,(H,33,37)(H,32,34,35);3*2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34);3*1-2H3.
What are the key properties of ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide)?
ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide) has a molecular weight of 2516.20 g/mol, XLogP of 24.73, 35 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide) is sourced from PubChem (CID 162218775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).