3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine

C25H26FN5O4 — CID 20922624

IUPAC3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCOc1ccc(CN2CCN(c3ncnc4onc(-c5ccc(F)cc5)c34)CC2)c(OC)c1OC
InChIInChI=1S/C25H26FN5O4/c1-32-19-9-6-17(22(33-2)23(19)34-3)14-30-10-12-31(13-11-30)24-20-21(16-4-7-18(26)8-5-16)29-35-25(20)28-15-27-24/h4-9,15H,10-14H2,1-3H3
InChIKeyCFULRGVTGPNBRJ-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.77
Rot. Bonds7

About 3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine

3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 20922624) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID20922624
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCOc1ccc(CN2CCN(c3ncnc4onc(-c5ccc(F)cc5)c34)CC2)c(OC)c1OC
InChIInChI=1S/C25H26FN5O4/c1-32-19-9-6-17(22(33-2)23(19)34-3)14-30-10-12-31(13-11-30)24-20-21(16-4-7-18(26)8-5-16)29-35-25(20)28-15-27-24/h4-9,15H,10-14H2,1-3H3
InChIKeyCFULRGVTGPNBRJ-UHFFFAOYSA-N
XLogP3.77
TPSA85.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine (CID 20922624) is 3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine is COc1ccc(CN2CCN(c3ncnc4onc(-c5ccc(F)cc5)c34)CC2)c(OC)c1OC.
What is the InChIKey of 3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is CFULRGVTGPNBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-32-19-9-6-17(22(33-2)23(19)34-3)14-30-10-12-31(13-11-30)24-20-21(16-4-7-18(26)8-5-16)29-35-25(20)28-15-27-24/h4-9,15H,10-14H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 479.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 20922624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).