6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline

C25H24FN5O — CID 11774720

IUPAC6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline
SMILESC[C@@H](c1ccc(F)cc1)N1CCN(c2cc(Oc3ccc4cnccc4c3)ncn2)CC1
InChIInChI=1S/C25H24FN5O/c1-18(19-2-5-22(26)6-3-19)30-10-12-31(13-11-30)24-15-25(29-17-28-24)32-23-7-4-21-16-27-9-8-20(21)14-23/h2-9,14-18H,10-13H2,1H3/t18-/m0/s1
InChIKeyBSOGQFMCAKIGGT-SFHVURJKSA-N
MW429.50 g/mol
LogP4.84
Rot. Bonds5

About 6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline

6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline (PubChem CID 11774720) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline.

Molecular Properties

Compound Name6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline
PubChem CID11774720
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline
SMILESC[C@@H](c1ccc(F)cc1)N1CCN(c2cc(Oc3ccc4cnccc4c3)ncn2)CC1
InChIInChI=1S/C25H24FN5O/c1-18(19-2-5-22(26)6-3-19)30-10-12-31(13-11-30)24-15-25(29-17-28-24)32-23-7-4-21-16-27-9-8-20(21)14-23/h2-9,14-18H,10-13H2,1H3/t18-/m0/s1
InChIKeyBSOGQFMCAKIGGT-SFHVURJKSA-N
XLogP4.84
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline?
The IUPAC name of 6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline (CID 11774720) is 6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline.
What is the SMILES notation for 6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline?
The canonical SMILES for 6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline is C[C@@H](c1ccc(F)cc1)N1CCN(c2cc(Oc3ccc4cnccc4c3)ncn2)CC1.
What is the InChIKey of 6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline?
The InChIKey is BSOGQFMCAKIGGT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-18(19-2-5-22(26)6-3-19)30-10-12-31(13-11-30)24-15-25(29-17-28-24)32-23-7-4-21-16-27-9-8-20(21)14-23/h2-9,14-18H,10-13H2,1H3/t18-/m0/s1.
What are the key properties of 6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline?
6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline has a molecular weight of 429.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyisoquinoline is sourced from PubChem (CID 11774720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).