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

C25H32FN5O4 — CID 90454043

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCC3CCOCC3)c(F)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H32FN5O4/c1-15-21(16(2)35-31-15)23-22(26)25(28-12-17-7-9-33-10-8-17)30-24(29-23)18-5-4-6-20(11-18)34-14-19(32)13-27-3/h4-6,11,17,19,27,32H,7-10,12-14H2,1-3H3,(H,28,29,30)
InChIKeyUNPZKHAWELCWHC-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.35
Rot. Bonds10

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 90454043) has the molecular formula C25H32FN5O4 and a molecular weight of 485.56 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID90454043
Molecular FormulaC25H32FN5O4
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCC3CCOCC3)c(F)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H32FN5O4/c1-15-21(16(2)35-31-15)23-22(26)25(28-12-17-7-9-33-10-8-17)30-24(29-23)18-5-4-6-20(11-18)34-14-19(32)13-27-3/h4-6,11,17,19,27,32H,7-10,12-14H2,1-3H3,(H,28,29,30)
InChIKeyUNPZKHAWELCWHC-UHFFFAOYSA-N
XLogP3.35
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 90454043) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylmethylamino)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)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NCC3CCOCC3)c(F)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is UNPZKHAWELCWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O4/c1-15-21(16(2)35-31-15)23-22(26)25(28-12-17-7-9-33-10-8-17)30-24(29-23)18-5-4-6-20(11-18)34-14-19(32)13-27-3/h4-6,11,17,19,27,32H,7-10,12-14H2,1-3H3,(H,28,29,30).
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 485.56 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 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)-5-fluoro-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 90454043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).