2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

C25H24FN5O2 — CID 68729231

IUPAC2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Cc4cccc(Oc5ccc(F)cc5)c4)CC3)c12
InChIInChI=1S/C25H24FN5O2/c1-17-15-27-24-23(17)25(29-16-28-24)31-11-9-30(10-12-31)22(32)14-18-3-2-4-21(13-18)33-20-7-5-19(26)6-8-20/h2-8,13,15-16H,9-12,14H2,1H3,(H,27,28,29)
InChIKeyJNRPDHVPJGSFLS-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.09
Rot. Bonds5

About 2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 68729231) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID68729231
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Cc4cccc(Oc5ccc(F)cc5)c4)CC3)c12
InChIInChI=1S/C25H24FN5O2/c1-17-15-27-24-23(17)25(29-16-28-24)31-11-9-30(10-12-31)22(32)14-18-3-2-4-21(13-18)33-20-7-5-19(26)6-8-20/h2-8,13,15-16H,9-12,14H2,1H3,(H,27,28,29)
InChIKeyJNRPDHVPJGSFLS-UHFFFAOYSA-N
XLogP4.09
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 68729231) is 2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1c[nH]c2ncnc(N3CCN(C(=O)Cc4cccc(Oc5ccc(F)cc5)c4)CC3)c12.
What is the InChIKey of 2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is JNRPDHVPJGSFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-17-15-27-24-23(17)25(29-16-28-24)31-11-9-30(10-12-31)22(32)14-18-3-2-4-21(13-18)33-20-7-5-19(26)6-8-20/h2-8,13,15-16H,9-12,14H2,1H3,(H,27,28,29).
What are the key properties of 2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 445.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenoxy)phenyl]-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 68729231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).