4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide

C24H23F3N6O3 — CID 90737339

IUPAC4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c[nH]c(O)c34)n2)c(OC)c1
InChIInChI=1S/C24H23F3N6O3/c1-3-9-28-21(34)13-7-8-16(18(10-13)36-2)32-23-30-12-15(24(25,26)27)20(33-23)31-17-6-4-5-14-11-29-22(35)19(14)17/h4-8,10-12,29,35H,3,9H2,1-2H3,(H,28,34)(H2,30,31,32,33)
InChIKeyVFHDYBRBMHXLRF-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.32
Rot. Bonds8

About 4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide

4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide (PubChem CID 90737339) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide.

Molecular Properties

Compound Name4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide
PubChem CID90737339
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c[nH]c(O)c34)n2)c(OC)c1
InChIInChI=1S/C24H23F3N6O3/c1-3-9-28-21(34)13-7-8-16(18(10-13)36-2)32-23-30-12-15(24(25,26)27)20(33-23)31-17-6-4-5-14-11-29-22(35)19(14)17/h4-8,10-12,29,35H,3,9H2,1-2H3,(H,28,34)(H2,30,31,32,33)
InChIKeyVFHDYBRBMHXLRF-UHFFFAOYSA-N
XLogP5.32
TPSA124.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide
CID 166149995
[4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid
CID 67480466
[3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480080
2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
CID 58293009
2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
CID 24967726
3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid
CID 67255162
[1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid
CID 67253951
N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 70668273
N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 89472779
ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 58293068
2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide
CID 91064200
4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide
CID 67220543

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide?
The IUPAC name of 4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide (CID 90737339) is 4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide.
What is the SMILES notation for 4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide?
The canonical SMILES for 4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide is CCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c[nH]c(O)c34)n2)c(OC)c1.
What is the InChIKey of 4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide?
The InChIKey is VFHDYBRBMHXLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-3-9-28-21(34)13-7-8-16(18(10-13)36-2)32-23-30-12-15(24(25,26)27)20(33-23)31-17-6-4-5-14-11-29-22(35)19(14)17/h4-8,10-12,29,35H,3,9H2,1-2H3,(H,28,34)(H2,30,31,32,33).
What are the key properties of 4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide?
4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide has a molecular weight of 500.48 g/mol, XLogP of 5.32, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide is sourced from PubChem (CID 90737339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).