N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C25H21F3N6O — CID 58774802

IUPACN-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCc1nccnc1-c1ccnc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n1
InChIInChI=1S/C25H21F3N6O/c1-3-19-22(30-12-11-29-19)20-9-10-31-24(33-20)34-21-14-18(8-7-15(21)2)32-23(35)16-5-4-6-17(13-16)25(26,27)28/h4-14H,3H2,1-2H3,(H,32,35)(H,31,33,34)
InChIKeyCVWGYSIVYUCXPD-UHFFFAOYSA-N
MW478.48 g/mol
LogP5.82
Rot. Bonds6

About N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58774802) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID58774802
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC NameN-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCc1nccnc1-c1ccnc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n1
InChIInChI=1S/C25H21F3N6O/c1-3-19-22(30-12-11-29-19)20-9-10-31-24(33-20)34-21-14-18(8-7-15(21)2)32-23(35)16-5-4-6-17(13-16)25(26,27)28/h4-14H,3H2,1-2H3,(H,32,35)(H,31,33,34)
InChIKeyCVWGYSIVYUCXPD-UHFFFAOYSA-N
XLogP5.82
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 59860386
N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide
CID 158682232
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 10051332
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 138982669
3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 138857895
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 146621843
N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 138319688
4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 69234694
N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 25072391
N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 16746840

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 58774802) is N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCc1nccnc1-c1ccnc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n1.
What is the InChIKey of N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CVWGYSIVYUCXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O/c1-3-19-22(30-12-11-29-19)20-9-10-31-24(33-20)34-21-14-18(8-7-15(21)2)32-23(35)16-5-4-6-17(13-16)25(26,27)28/h4-14H,3H2,1-2H3,(H,32,35)(H,31,33,34).
What are the key properties of N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 478.48 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58774802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).