2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

C28H26F3N9 — CID 177142157

IUPAC2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCc1ncnc(C2CC2)c1-c1nc(NCc2ccc3c(c2)CCCn2cc(C(F)(F)F)nc2-3)c2nccn2n1
InChIInChI=1S/C28H26F3N9/c1-2-20-22(23(17-6-7-17)35-15-34-20)24-37-25(27-32-9-11-40(27)38-24)33-13-16-5-8-19-18(12-16)4-3-10-39-14-21(28(29,30)31)36-26(19)39/h5,8-9,11-12,14-15,17H,2-4,6-7,10,13H2,1H3,(H,33,37,38)
InChIKeyVYPRZSKZSZXHKW-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.46
Rot. Bonds6

About 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 177142157) has the molecular formula C28H26F3N9 and a molecular weight of 545.57 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID177142157
Molecular FormulaC28H26F3N9
Molecular Weight545.57 g/mol
Exact Mass545.23
IUPAC Name2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCc1ncnc(C2CC2)c1-c1nc(NCc2ccc3c(c2)CCCn2cc(C(F)(F)F)nc2-3)c2nccn2n1
InChIInChI=1S/C28H26F3N9/c1-2-20-22(23(17-6-7-17)35-15-34-20)24-37-25(27-32-9-11-40(27)38-24)33-13-16-5-8-19-18(12-16)4-3-10-39-14-21(28(29,30)31)36-26(19)39/h5,8-9,11-12,14-15,17H,2-4,6-7,10,13H2,1H3,(H,33,37,38)
InChIKeyVYPRZSKZSZXHKW-UHFFFAOYSA-N
XLogP5.46
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (CID 177142157) is 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is CCc1ncnc(C2CC2)c1-c1nc(NCc2ccc3c(c2)CCCn2cc(C(F)(F)F)nc2-3)c2nccn2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VYPRZSKZSZXHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9/c1-2-20-22(23(17-6-7-17)35-15-34-20)24-37-25(27-32-9-11-40(27)38-24)33-13-16-5-8-19-18(12-16)4-3-10-39-14-21(28(29,30)31)36-26(19)39/h5,8-9,11-12,14-15,17H,2-4,6-7,10,13H2,1H3,(H,33,37,38).
What are the key properties of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 545.57 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 177142157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).