1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H32FN5O4 — CID 118883879

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@H]3CCOC[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H32FN5O4/c1-14-23(22-15(2)31-35-16(22)3)29-25(30-24(14)28-21-8-9-33-13-20(21)26)17-6-5-7-19(10-17)34-12-18(32)11-27-4/h5-7,10,18,20-21,27,32H,8-9,11-13H2,1-4H3,(H,28,29,30)/t18?,20-,21-/m0/s1
InChIKeyBDLNJQNZESJKKY-LLQWEQGGSA-N
MW485.56 g/mol
LogP3.22
Rot. Bonds9

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883879) 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)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883879
Molecular FormulaC25H32FN5O4
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@H]3CCOC[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H32FN5O4/c1-14-23(22-15(2)31-35-16(22)3)29-25(30-24(14)28-21-8-9-33-13-20(21)26)17-6-5-7-19(10-17)34-12-18(32)11-27-4/h5-7,10,18,20-21,27,32H,8-9,11-13H2,1-4H3,(H,28,29,30)/t18?,20-,21-/m0/s1
InChIKeyBDLNJQNZESJKKY-LLQWEQGGSA-N
XLogP3.22
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

Methyl 2-(2-(2-chloro-5-((R)-2-hydroxy-3-(methylamino)propoxy)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-5-methylpyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 90425581
N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine
CID 146188292
US10633389, Example 157-3
CID 90425481
US10633389, Example 247-3
CID 90425554
US10633389, Example 214-1a
CID 90425984
US10633389, Example 204-3
CID 90426587
US10633389, Example 114-3
CID 90427188
US10633389, Example 258-3
CID 90453854
US10633389, Example 44-3
CID 90453966
US10633389, Example 143-1a
CID 90454043
US10633389, Example 167-3
CID 118868134
US10633389, Example 58-1a
CID 118881057

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883879) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-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-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@H]3CCOC[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is BDLNJQNZESJKKY-LLQWEQGGSA-N. The full InChI is InChI=1S/C25H32FN5O4/c1-14-23(22-15(2)31-35-16(22)3)29-25(30-24(14)28-21-8-9-33-13-20(21)26)17-6-5-7-19(10-17)34-12-18(32)11-27-4/h5-7,10,18,20-21,27,32H,8-9,11-13H2,1-4H3,(H,28,29,30)/t18?,20-,21-/m0/s1.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 485.56 g/mol, XLogP of 3.22, 9 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)-6-[[(3R,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).