1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H33FN6O3 — CID 118881063

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CCF)CC3)n2)c1
InChIInChI=1S/C25H33FN6O3/c1-17-24(18(2)35-30-17)22-14-23(32-11-9-31(8-7-26)10-12-32)29-25(28-22)19-5-4-6-21(13-19)34-16-20(33)15-27-3/h4-6,13-14,20,27,33H,7-12,15-16H2,1-3H3
InChIKeyLSIWTJQXDKFABR-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.47
Rot. Bonds10

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881063) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881063
Molecular FormulaC25H33FN6O3
Molecular Weight484.58 g/mol
Exact Mass484.26
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CCF)CC3)n2)c1
InChIInChI=1S/C25H33FN6O3/c1-17-24(18(2)35-30-17)22-14-23(32-11-9-31(8-7-26)10-12-32)29-25(28-22)19-5-4-6-21(13-19)34-16-20(33)15-27-3/h4-6,13-14,20,27,33H,7-12,15-16H2,1-3H3
InChIKeyLSIWTJQXDKFABR-UHFFFAOYSA-N
XLogP2.47
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881063) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CCF)CC3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is LSIWTJQXDKFABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-17-24(18(2)35-30-17)22-14-23(32-11-9-31(8-7-26)10-12-32)29-25(28-22)19-5-4-6-21(13-19)34-16-20(33)15-27-3/h4-6,13-14,20,27,33H,7-12,15-16H2,1-3H3.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 484.58 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).