N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C26H19F3N6O2 — CID 59198059

IUPACN-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cncc5ccccc45)n3)c2)o1
InChIInChI=1S/C26H19F3N6O2/c1-14-7-8-17(33-24(36)22-23(26(27,28)29)32-15(2)37-22)11-21(14)35-25-31-10-9-20(34-25)19-13-30-12-16-5-3-4-6-18(16)19/h3-13H,1-2H3,(H,33,36)(H,31,34,35)
InChIKeyGUUMOSCSXPOESV-UHFFFAOYSA-N
MW504.47 g/mol
LogP6.31
Rot. Bonds5

About N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 59198059) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID59198059
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC NameN-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cncc5ccccc45)n3)c2)o1
InChIInChI=1S/C26H19F3N6O2/c1-14-7-8-17(33-24(36)22-23(26(27,28)29)32-15(2)37-22)11-21(14)35-25-31-10-9-20(34-25)19-13-30-12-16-5-3-4-6-18(16)19/h3-13H,1-2H3,(H,33,36)(H,31,34,35)
InChIKeyGUUMOSCSXPOESV-UHFFFAOYSA-N
XLogP6.31
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-2-(trifluoromethyl)benzamide
CID 141117667
N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 59198017
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 59198165
N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 59860386
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077984
5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide
CID 155968723
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 11648694
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate
CID 134883424
3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 10051332
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 59198059) is N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cncc5ccccc45)n3)c2)o1.
What is the InChIKey of N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is GUUMOSCSXPOESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-14-7-8-17(33-24(36)22-23(26(27,28)29)32-15(2)37-22)11-21(14)35-25-31-10-9-20(34-25)19-13-30-12-16-5-3-4-6-18(16)19/h3-13H,1-2H3,(H,33,36)(H,31,34,35).
What are the key properties of N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 59198059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).