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

C39H45F2N7OS — CID 90227553

IUPAC1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCN(CC)CCN(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(CF)cc2)cc1
InChIInChI=1S/C39H45F2N7OS/c1-4-46(5-2)22-21-45(3)25-36-43-44-37(48(36)24-29-11-17-32(18-12-29)31-15-9-28(23-40)10-16-31)26-47-35-8-6-7-34(35)38(49)42-39(47)50-27-30-13-19-33(41)20-14-30/h9-20H,4-8,21-27H2,1-3H3
InChIKeySMHSTZYHOZZPIF-UHFFFAOYSA-N
MW697.90 g/mol
LogP6.76
Rot. Bonds16

About 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)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-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)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 90227553) has the molecular formula C39H45F2N7OS and a molecular weight of 697.90 g/mol. Its IUPAC name is 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)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-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID90227553
Molecular FormulaC39H45F2N7OS
Molecular Weight697.90 g/mol
Exact Mass697.34
IUPAC Name1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCN(CC)CCN(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(CF)cc2)cc1
InChIInChI=1S/C39H45F2N7OS/c1-4-46(5-2)22-21-45(3)25-36-43-44-37(48(36)24-29-11-17-32(18-12-29)31-15-9-28(23-40)10-16-31)26-47-35-8-6-7-34(35)38(49)42-39(47)50-27-30-13-19-33(41)20-14-30/h9-20H,4-8,21-27H2,1-3H3
InChIKeySMHSTZYHOZZPIF-UHFFFAOYSA-N
XLogP6.76
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.90
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)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-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)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-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 90227553) is 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)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-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)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-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CCN(CC)CCN(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(CF)cc2)cc1.
What is the InChIKey of 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)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 SMHSTZYHOZZPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F2N7OS/c1-4-46(5-2)22-21-45(3)25-36-43-44-37(48(36)24-29-11-17-32(18-12-29)31-15-9-28(23-40)10-16-31)26-47-35-8-6-7-34(35)38(49)42-39(47)50-27-30-13-19-33(41)20-14-30/h9-20H,4-8,21-27H2,1-3H3.
What are the key properties of 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)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-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)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 697.90 g/mol, XLogP of 6.76, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)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 90227553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).