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

C28H29N7O — CID 44816547

IUPAC4-[(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
SMILES[2H]C([2H])([2H])c1ccc(NC(=O)c2ccc(CN3C([2H])([2H])C([2H])([2H])NC([2H])([2H])C3([2H])[2H])cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H29N7O/c1-20-4-9-24(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/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)/i1D3,13D2,14D2,15D2,16D2
InChIKeyBQQYXPHRXIZMDM-DBLMQEFNSA-N
MW490.66 g/mol
LogP4.25
Rot. Bonds8

About 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

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 (PubChem CID 44816547) has the molecular formula C28H29N7O and a molecular weight of 490.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID44816547
Molecular FormulaC28H29N7O
Molecular Weight490.66 g/mol
Exact Mass490.31
IUPAC Name4-[(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
SMILES[2H]C([2H])([2H])c1ccc(NC(=O)c2ccc(CN3C([2H])([2H])C([2H])([2H])NC([2H])([2H])C3([2H])[2H])cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H29N7O/c1-20-4-9-24(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/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)/i1D3,13D2,14D2,15D2,16D2
InChIKeyBQQYXPHRXIZMDM-DBLMQEFNSA-N
XLogP4.25
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.66
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-[4-(dideuteriomethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 87501690
[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
methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 10188302
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
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
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
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
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc(NC(=O)c2ccc(CN3C([2H])([2H])C([2H])([2H])NC([2H])([2H])C3([2H])[2H])cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 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?
The InChIKey is BQQYXPHRXIZMDM-DBLMQEFNSA-N. The full InChI is InChI=1S/C28H29N7O/c1-20-4-9-24(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/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)/i1D3,13D2,14D2,15D2,16D2.
What are the key properties of 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?
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 has a molecular weight of 490.66 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44816547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).