1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone

C26H23F4N7O2 — CID 165400934

IUPAC1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone
SMILESCOc1ncnc(C2CC2)c1-c1ncc(C(C)=O)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)c(F)c2)n1
InChIInChI=1S/C26H23F4N7O2/c1-13(38)17-10-32-23(20-21(15-5-6-15)33-12-34-25(20)39-3)36-22(17)31-9-14-4-7-16(18(27)8-14)24-35-19(11-37(24)2)26(28,29)30/h4,7-8,10-12,15H,5-6,9H2,1-3H3,(H,31,32,36)
InChIKeyNORJPBKUCYRAMK-UHFFFAOYSA-N
MW541.51 g/mol
LogP5.19
Rot. Bonds8

About 1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone

1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone (PubChem CID 165400934) has the molecular formula C26H23F4N7O2 and a molecular weight of 541.51 g/mol. Its IUPAC name is 1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone
PubChem CID165400934
Molecular FormulaC26H23F4N7O2
Molecular Weight541.51 g/mol
Exact Mass541.18
IUPAC Name1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone
SMILESCOc1ncnc(C2CC2)c1-c1ncc(C(C)=O)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)c(F)c2)n1
InChIInChI=1S/C26H23F4N7O2/c1-13(38)17-10-32-23(20-21(15-5-6-15)33-12-34-25(20)39-3)36-22(17)31-9-14-4-7-16(18(27)8-14)24-35-19(11-37(24)2)26(28,29)30/h4,7-8,10-12,15H,5-6,9H2,1-3H3,(H,31,32,36)
InChIKeyNORJPBKUCYRAMK-UHFFFAOYSA-N
XLogP5.19
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone (CID 165400934) is 1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone is COc1ncnc(C2CC2)c1-c1ncc(C(C)=O)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)c(F)c2)n1.
What is the InChIKey of 1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone?
The InChIKey is NORJPBKUCYRAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7O2/c1-13(38)17-10-32-23(20-21(15-5-6-15)33-12-34-25(20)39-3)36-22(17)31-9-14-4-7-16(18(27)8-14)24-35-19(11-37(24)2)26(28,29)30/h4,7-8,10-12,15H,5-6,9H2,1-3H3,(H,31,32,36).
What are the key properties of 1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone?
1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone has a molecular weight of 541.51 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 165400934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).