3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide

C23H21F3N6O2 — CID 90733486

IUPAC3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCc2cccc3cn(C)c(O)c23)n1
InChIInChI=1S/C23H21F3N6O2/c1-12-6-7-13(19(27)33)8-17(12)30-22-29-10-16(23(24,25)26)20(31-22)28-9-14-4-3-5-15-11-32(2)21(34)18(14)15/h3-8,10-11,34H,9H2,1-2H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyMBLKJEACHWTZOX-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.46
Rot. Bonds6

About 3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide

3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide (PubChem CID 90733486) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
PubChem CID90733486
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCc2cccc3cn(C)c(O)c23)n1
InChIInChI=1S/C23H21F3N6O2/c1-12-6-7-13(19(27)33)8-17(12)30-22-29-10-16(23(24,25)26)20(31-22)28-9-14-4-3-5-15-11-32(2)21(34)18(14)15/h3-8,10-11,34H,9H2,1-2H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyMBLKJEACHWTZOX-UHFFFAOYSA-N
XLogP4.46
TPSA118.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-tert-Butyl-2-(2-(hydroxymethyl)-3-(1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-1,6-dihydropyridin-3-yl)phenyl)isoindolin-1-one
CID 56928445
1-[4-[(3-hydroxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 124126445
US10793575, Example 6
CID 139529628
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162655610
N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
CID 162665062
3-[[3-[4-[4-(Trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methylamino]benzoic acid
CID 68289464
3-[[3-[5-[4-(Trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl]methylamino]benzoic acid
CID 68289562
3-[[3-[4-[4-(Trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]anilino]methyl]benzoic acid
CID 68290473
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]isoquinolin-1-one
CID 118728174
4-(4-{5-Fluoro-2-methyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl)-benzoylamino]-phenyl}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid dimethylamide
CID 71230851
4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71231438
1-[4-[(3-Fluoro-4-hydroxyphenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
CID 122653637

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The IUPAC name of 3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide (CID 90733486) is 3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide.
What is the SMILES notation for 3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The canonical SMILES for 3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCc2cccc3cn(C)c(O)c23)n1.
What is the InChIKey of 3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The InChIKey is MBLKJEACHWTZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-12-6-7-13(19(27)33)8-17(12)30-22-29-10-16(23(24,25)26)20(31-22)28-9-14-4-3-5-15-11-32(2)21(34)18(14)15/h3-8,10-11,34H,9H2,1-2H3,(H2,27,33)(H2,28,29,30,31).
What are the key properties of 3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide has a molecular weight of 470.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 90733486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).