1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C22H27FN8O2 — CID 17495687

IUPAC1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(CCN2CCN(c3ccc(F)cc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1
InChIInChI=1S/C22H27FN8O2/c1-15-14-30-18-19(26(2)22(33)27(3)20(18)32)24-21(30)31(25-15)13-10-28-8-11-29(12-9-28)17-6-4-16(23)5-7-17/h4-7H,8-14H2,1-3H3
InChIKeyDZWZDLMUDUTPFQ-UHFFFAOYSA-N
MW454.51 g/mol
LogP0.59
Rot. Bonds4

About 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 17495687) has the molecular formula C22H27FN8O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID17495687
Molecular FormulaC22H27FN8O2
Molecular Weight454.51 g/mol
Exact Mass454.22
IUPAC Name1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(CCN2CCN(c3ccc(F)cc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1
InChIInChI=1S/C22H27FN8O2/c1-15-14-30-18-19(26(2)22(33)27(3)20(18)32)24-21(30)31(25-15)13-10-28-8-11-29(12-9-28)17-6-4-16(23)5-7-17/h4-7H,8-14H2,1-3H3
InChIKeyDZWZDLMUDUTPFQ-UHFFFAOYSA-N
XLogP0.59
TPSA83.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 17495687) is 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NN(CCN2CCN(c3ccc(F)cc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1.
What is the InChIKey of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is DZWZDLMUDUTPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O2/c1-15-14-30-18-19(26(2)22(33)27(3)20(18)32)24-21(30)31(25-15)13-10-28-8-11-29(12-9-28)17-6-4-16(23)5-7-17/h4-7H,8-14H2,1-3H3.
What are the key properties of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 454.51 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 17495687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).