4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

C31H33F3N8O — CID 11215471

IUPAC4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CC[C@H](CN(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIInChI=1S/C31H33F3N8O/c1-20-4-7-25(13-28(20)40-30-37-10-8-27(39-30)24-14-35-19-36-15-24)38-29(43)22-5-6-23(26(12-22)31(32,33)34)18-42-11-9-21(17-42)16-41(2)3/h4-8,10,12-15,19,21H,9,11,16-18H2,1-3H3,(H,38,43)(H,37,39,40)/t21-/m1/s1
InChIKeyKUNOALCWXLLCES-OAQYLSRUSA-N
MW590.65 g/mol
LogP5.64
Rot. Bonds9

About 4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11215471) has the molecular formula C31H33F3N8O and a molecular weight of 590.65 g/mol. Its IUPAC name is 4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11215471
Molecular FormulaC31H33F3N8O
Molecular Weight590.65 g/mol
Exact Mass590.27
IUPAC Name4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CC[C@H](CN(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIInChI=1S/C31H33F3N8O/c1-20-4-7-25(13-28(20)40-30-37-10-8-27(39-30)24-14-35-19-36-15-24)38-29(43)22-5-6-23(26(12-22)31(32,33)34)18-42-11-9-21(17-42)16-41(2)3/h4-8,10,12-15,19,21H,9,11,16-18H2,1-3H3,(H,38,43)(H,37,39,40)/t21-/m1/s1
InChIKeyKUNOALCWXLLCES-OAQYLSRUSA-N
XLogP5.64
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 11215471) is 4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](CN(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.
What is the InChIKey of 4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KUNOALCWXLLCES-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H33F3N8O/c1-20-4-7-25(13-28(20)40-30-37-10-8-27(39-30)24-14-35-19-36-15-24)38-29(43)22-5-6-23(26(12-22)31(32,33)34)18-42-11-9-21(17-42)16-41(2)3/h4-8,10,12-15,19,21H,9,11,16-18H2,1-3H3,(H,38,43)(H,37,39,40)/t21-/m1/s1.
What are the key properties of 4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 590.65 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11215471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).