N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C30H41F3N6O2 — CID 58464690

IUPACN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)CC3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C30H41F3N6O2/c1-19(2)35-27(40)24-7-5-6-22(24)16-26-25(30(31,32)33)17-34-29(37-26)36-23-10-8-21(9-11-23)28(41)39(4)18-20-12-14-38(3)15-13-20/h8-11,17,19-20,22,24H,5-7,12-16,18H2,1-4H3,(H,35,40)(H,34,36,37)/t22-,24-/m0/s1
InChIKeyYSIOXYJXKWRJRI-UPVQGACJSA-N
MW574.69 g/mol
LogP5.14
Rot. Bonds9

About N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58464690) has the molecular formula C30H41F3N6O2 and a molecular weight of 574.69 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58464690
Molecular FormulaC30H41F3N6O2
Molecular Weight574.69 g/mol
Exact Mass574.32
IUPAC NameN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)CC3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C30H41F3N6O2/c1-19(2)35-27(40)24-7-5-6-22(24)16-26-25(30(31,32)33)17-34-29(37-26)36-23-10-8-21(9-11-23)28(41)39(4)18-20-12-14-38(3)15-13-20/h8-11,17,19-20,22,24H,5-7,12-16,18H2,1-4H3,(H,35,40)(H,34,36,37)/t22-,24-/m0/s1
InChIKeyYSIOXYJXKWRJRI-UPVQGACJSA-N
XLogP5.14
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bafetinib
CID 11387605
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
CID 11511524
Type II inhibitor, 2
CID 11518032
Aminopyrimidine amide urea, 23a
CID 16118603
Aminopyrimidine amide, 13d
CID 16118739
2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585149
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58464690) is N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)CC3CCN(C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is YSIOXYJXKWRJRI-UPVQGACJSA-N. The full InChI is InChI=1S/C30H41F3N6O2/c1-19(2)35-27(40)24-7-5-6-22(24)16-26-25(30(31,32)33)17-34-29(37-26)36-23-10-8-21(9-11-23)28(41)39(4)18-20-12-14-38(3)15-13-20/h8-11,17,19-20,22,24H,5-7,12-16,18H2,1-4H3,(H,35,40)(H,34,36,37)/t22-,24-/m0/s1.
What are the key properties of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 574.69 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58464690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).