4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane

C29H39N5O — CID 177054234

IUPAC4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane
SMILESCC.Cc1nc(C(C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)cc(N2C(C)CC(C)C2C)n1
InChIInChI=1S/C27H33N5O.C2H6/c1-16-14-17(2)32(19(16)4)26-15-25(30-20(5)31-26)18(3)29-27(33)23-8-6-21(7-9-23)22-10-12-24(28)13-11-22;1-2/h6-13,15-19H,14,28H2,1-5H3,(H,29,33);1-2H3
InChIKeyYLYHHMOWASXQOX-UHFFFAOYSA-N
MW473.67 g/mol
LogP6.17
Rot. Bonds5

About 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane

4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane (PubChem CID 177054234) has the molecular formula C29H39N5O and a molecular weight of 473.67 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane.

Molecular Properties

Compound Name4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane
PubChem CID177054234
Molecular FormulaC29H39N5O
Molecular Weight473.67 g/mol
Exact Mass473.32
IUPAC Name4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane
SMILESCC.Cc1nc(C(C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)cc(N2C(C)CC(C)C2C)n1
InChIInChI=1S/C27H33N5O.C2H6/c1-16-14-17(2)32(19(16)4)26-15-25(30-20(5)31-26)18(3)29-27(33)23-8-6-21(7-9-23)22-10-12-24(28)13-11-22;1-2/h6-13,15-19H,14,28H2,1-5H3,(H,29,33);1-2H3
InChIKeyYLYHHMOWASXQOX-UHFFFAOYSA-N
XLogP6.17
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.67
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide
CID 177054256
4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane
CID 177054438
4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
CID 177054304
(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 177055330
(2S,3aS,7aS)-1-[2-[3-(2-aminoethoxy)propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055459
(2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054714
benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 177054734
4-amino-N-propan-2-ylbenzamide;ethane
CID 144913195
4-amino-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 81407597
(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054930
4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 43698122
4-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 119730438

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane?
The IUPAC name of 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane (CID 177054234) is 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane.
What is the SMILES notation for 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane?
The canonical SMILES for 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane is CC.Cc1nc(C(C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)cc(N2C(C)CC(C)C2C)n1.
What is the InChIKey of 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane?
The InChIKey is YLYHHMOWASXQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O.C2H6/c1-16-14-17(2)32(19(16)4)26-15-25(30-20(5)31-26)18(3)29-27(33)23-8-6-21(7-9-23)22-10-12-24(28)13-11-22;1-2/h6-13,15-19H,14,28H2,1-5H3,(H,29,33);1-2H3.
What are the key properties of 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane?
4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane has a molecular weight of 473.67 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane is sourced from PubChem (CID 177054234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).