4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide

C23H31F3N6O — CID 44563101

IUPAC4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIInChI=1S/C23H31F3N6O/c1-5-32(6-2)21(33)15-10-12-16(13-11-15)28-22-27-14-17(23(24,25)26)20(30-22)29-18-8-7-9-19(18)31(3)4/h10-14,18-19H,5-9H2,1-4H3,(H2,27,28,29,30)/t18-,19-/m1/s1
InChIKeyLXSACJAINAFXRF-RTBURBONSA-N
MW464.54 g/mol
LogP4.62
Rot. Bonds8

About 4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide

4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide (PubChem CID 44563101) has the molecular formula C23H31F3N6O and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide
PubChem CID44563101
Molecular FormulaC23H31F3N6O
Molecular Weight464.54 g/mol
Exact Mass464.25
IUPAC Name4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIInChI=1S/C23H31F3N6O/c1-5-32(6-2)21(33)15-10-12-16(13-11-15)28-22-27-14-17(23(24,25)26)20(30-22)29-18-8-7-9-19(18)31(3)4/h10-14,18-19H,5-9H2,1-4H3,(H2,27,28,29,30)/t18-,19-/m1/s1
InChIKeyLXSACJAINAFXRF-RTBURBONSA-N
XLogP4.62
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 91900303
4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 54586356
methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 158425485
N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 143578265
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58809868
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539
N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 58809834
[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 69494444
N-[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 68850562
4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 66730533
methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 158253335
2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid
CID 68698899

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide (CID 44563101) is 4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1.
What is the InChIKey of 4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide?
The InChIKey is LXSACJAINAFXRF-RTBURBONSA-N. The full InChI is InChI=1S/C23H31F3N6O/c1-5-32(6-2)21(33)15-10-12-16(13-11-15)28-22-27-14-17(23(24,25)26)20(30-22)29-18-8-7-9-19(18)31(3)4/h10-14,18-19H,5-9H2,1-4H3,(H2,27,28,29,30)/t18-,19-/m1/s1.
What are the key properties of 4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide?
4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide has a molecular weight of 464.54 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 44563101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).