[1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium

C35H36F3N10O2+ — CID 178172218

IUPAC[1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium
SMILESCOc1ncnc(C2CC2)c1-c1ncnc(N(Cc2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)C(C)C(=[NH2+])c2ccccc2C(N)=O)n1
InChIInChI=1S/C35H35F3N10O2/c1-19(2)47-16-26(35(36,37)38)45-32(47)23-11-9-21(10-12-23)15-48(20(3)28(39)24-7-5-6-8-25(24)30(40)49)34-44-18-42-31(46-34)27-29(22-13-14-22)41-17-43-33(27)50-4/h5-12,16-20,22,39H,13-15H2,1-4H3,(H2,40,49)/p+1
InChIKeyLIUZVCYWEQLVHP-UHFFFAOYSA-O
MW685.74 g/mol
LogP4.42
Rot. Bonds12

About [1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium

[1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium (PubChem CID 178172218) has the molecular formula C35H36F3N10O2+ and a molecular weight of 685.74 g/mol. Its IUPAC name is [1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium.

Molecular Properties

Compound Name[1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium
PubChem CID178172218
Molecular FormulaC35H36F3N10O2+
Molecular Weight685.74 g/mol
Exact Mass685.30
IUPAC Name[1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium
SMILESCOc1ncnc(C2CC2)c1-c1ncnc(N(Cc2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)C(C)C(=[NH2+])c2ccccc2C(N)=O)n1
InChIInChI=1S/C35H35F3N10O2/c1-19(2)47-16-26(35(36,37)38)45-32(47)23-11-9-21(10-12-23)15-48(20(3)28(39)24-7-5-6-8-25(24)30(40)49)34-44-18-42-31(46-34)27-29(22-13-14-22)41-17-43-33(27)50-4/h5-12,16-20,22,39H,13-15H2,1-4H3,(H2,40,49)/p+1
InChIKeyLIUZVCYWEQLVHP-UHFFFAOYSA-O
XLogP4.42
TPSA163.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.74
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium?
The IUPAC name of [1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium (CID 178172218) is [1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium.
What is the SMILES notation for [1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium?
The canonical SMILES for [1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium is COc1ncnc(C2CC2)c1-c1ncnc(N(Cc2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)C(C)C(=[NH2+])c2ccccc2C(N)=O)n1.
What is the InChIKey of [1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium?
The InChIKey is LIUZVCYWEQLVHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H35F3N10O2/c1-19(2)47-16-26(35(36,37)38)45-32(47)23-11-9-21(10-12-23)15-48(20(3)28(39)24-7-5-6-8-25(24)30(40)49)34-44-18-42-31(46-34)27-29(22-13-14-22)41-17-43-33(27)50-4/h5-12,16-20,22,39H,13-15H2,1-4H3,(H2,40,49)/p+1.
What are the key properties of [1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium?
[1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium has a molecular weight of 685.74 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-carbamoylphenyl)-2-[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]propylidene]azanium is sourced from PubChem (CID 178172218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).