N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide

C29H31N7O — CID 25235817

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide
SMILES[2H]C([2H])([2H])N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIInChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/i2D3
InChIKeyKTUFNOKKBVMGRW-BMSJAHLVSA-N
MW496.63 g/mol
LogP4.59
Rot. Bonds8

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide (PubChem CID 25235817) has the molecular formula C29H31N7O and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide
PubChem CID25235817
Molecular FormulaC29H31N7O
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide
SMILES[2H]C([2H])([2H])N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIInChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/i2D3
InChIKeyKTUFNOKKBVMGRW-BMSJAHLVSA-N
XLogP4.59
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide (CID 25235817) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide is [2H]C([2H])([2H])N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide?
The InChIKey is KTUFNOKKBVMGRW-BMSJAHLVSA-N. The full InChI is InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/i2D3.
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide has a molecular weight of 496.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 25235817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).