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

C24H30FN5O4 — CID 118881084

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c(F)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C24H30FN5O4/c1-14-20(15(2)34-30-14)22-21(25)24(27-17-7-9-32-10-8-17)29-23(28-22)16-5-4-6-19(11-16)33-13-18(31)12-26-3/h4-6,11,17-18,26,31H,7-10,12-13H2,1-3H3,(H,27,28,29)
InChIKeyLWOGYOMWJMLMDD-UHFFFAOYSA-N
MW471.53 g/mol
LogP3.10
Rot. Bonds9

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)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-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881084) has the molecular formula C24H30FN5O4 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)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-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881084
Molecular FormulaC24H30FN5O4
Molecular Weight471.53 g/mol
Exact Mass471.23
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c(F)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C24H30FN5O4/c1-14-20(15(2)34-30-14)22-21(25)24(27-17-7-9-32-10-8-17)29-23(28-22)16-5-4-6-19(11-16)33-13-18(31)12-26-3/h4-6,11,17-18,26,31H,7-10,12-13H2,1-3H3,(H,27,28,29)
InChIKeyLWOGYOMWJMLMDD-UHFFFAOYSA-N
XLogP3.10
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-ylamino)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-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881084) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)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-ylamino)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-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)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-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is LWOGYOMWJMLMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O4/c1-14-20(15(2)34-30-14)22-21(25)24(27-17-7-9-32-10-8-17)29-23(28-22)16-5-4-6-19(11-16)33-13-18(31)12-26-3/h4-6,11,17-18,26,31H,7-10,12-13H2,1-3H3,(H,27,28,29).
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)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-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 471.53 g/mol, XLogP of 3.10, 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)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).