2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione

C29H27F3N8OS — CID 170781204

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc3c(c1)CCCn1cc(C(F)(F)F)nc1-3)CC(=S)N2C
InChIInChI=1S/C29H27F3N8OS/c1-38-20-11-33-25(23-24(17-6-7-17)34-15-35-28(23)41-2)37-27(20)40(14-22(38)42)12-16-5-8-19-18(10-16)4-3-9-39-13-21(29(30,31)32)36-26(19)39/h5,8,10-11,13,15,17H,3-4,6-7,9,12,14H2,1-2H3
InChIKeyXYQMWLLCVYPHDG-UHFFFAOYSA-N
MW592.65 g/mol
LogP5.43
Rot. Bonds5

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione (PubChem CID 170781204) has the molecular formula C29H27F3N8OS and a molecular weight of 592.65 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione
PubChem CID170781204
Molecular FormulaC29H27F3N8OS
Molecular Weight592.65 g/mol
Exact Mass592.20
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc3c(c1)CCCn1cc(C(F)(F)F)nc1-3)CC(=S)N2C
InChIInChI=1S/C29H27F3N8OS/c1-38-20-11-33-25(23-24(17-6-7-17)34-15-35-28(23)41-2)37-27(20)40(14-22(38)42)12-16-5-8-19-18(10-16)4-3-9-39-13-21(29(30,31)32)36-26(19)39/h5,8,10-11,13,15,17H,3-4,6-7,9,12,14H2,1-2H3
InChIKeyXYQMWLLCVYPHDG-UHFFFAOYSA-N
XLogP5.43
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione (CID 170781204) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc3c(c1)CCCn1cc(C(F)(F)F)nc1-3)CC(=S)N2C.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione?
The InChIKey is XYQMWLLCVYPHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8OS/c1-38-20-11-33-25(23-24(17-6-7-17)34-15-35-28(23)41-2)37-27(20)40(14-22(38)42)12-16-5-8-19-18(10-16)4-3-9-39-13-21(29(30,31)32)36-26(19)39/h5,8,10-11,13,15,17H,3-4,6-7,9,12,14H2,1-2H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione has a molecular weight of 592.65 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione is sourced from PubChem (CID 170781204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).