1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C37H39F4N7OS — CID 71476859

IUPAC1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCN(C)CCN(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H39F4N7OS/c1-45(2)19-20-46(3)22-33-43-44-34(48(33)21-25-7-11-27(12-8-25)28-13-15-29(16-14-28)37(39,40)41)23-47-32-6-4-5-31(32)35(49)42-36(47)50-24-26-9-17-30(38)18-10-26/h7-18H,4-6,19-24H2,1-3H3
InChIKeyRNJYCRPQQBPATH-UHFFFAOYSA-N
MW705.83 g/mol
LogP6.53
Rot. Bonds13

About 1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 71476859) has the molecular formula C37H39F4N7OS and a molecular weight of 705.83 g/mol. Its IUPAC name is 1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID71476859
Molecular FormulaC37H39F4N7OS
Molecular Weight705.83 g/mol
Exact Mass705.29
IUPAC Name1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCN(C)CCN(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H39F4N7OS/c1-45(2)19-20-46(3)22-33-43-44-34(48(33)21-25-7-11-27(12-8-25)28-13-15-29(16-14-28)37(39,40)41)23-47-32-6-4-5-31(32)35(49)42-36(47)50-24-26-9-17-30(38)18-10-26/h7-18H,4-6,19-24H2,1-3H3
InChIKeyRNJYCRPQQBPATH-UHFFFAOYSA-N
XLogP6.53
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.83
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 71476859) is 1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CN(C)CCN(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is RNJYCRPQQBPATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F4N7OS/c1-45(2)19-20-46(3)22-33-43-44-34(48(33)21-25-7-11-27(12-8-25)28-13-15-29(16-14-28)37(39,40)41)23-47-32-6-4-5-31(32)35(49)42-36(47)50-24-26-9-17-30(38)18-10-26/h7-18H,4-6,19-24H2,1-3H3.
What are the key properties of 1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 705.83 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 71476859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).