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

C23H24ClN7O3 — CID 118883640

IUPAC1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(Nc3cncnc3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C23H24ClN7O3/c1-13-22(14(2)34-31-13)20-7-21(28-17-8-26-12-27-9-17)30-23(29-20)15-4-16(24)6-19(5-15)33-11-18(32)10-25-3/h4-9,12,18,25,32H,10-11H2,1-3H3,(H,28,29,30)
InChIKeyXLXKQOAATQIIEK-UHFFFAOYSA-N
MW481.94 g/mol
LogP3.56
Rot. Bonds9

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

1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883640) has the molecular formula C23H24ClN7O3 and a molecular weight of 481.94 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883640
Molecular FormulaC23H24ClN7O3
Molecular Weight481.94 g/mol
Exact Mass481.16
IUPAC Name1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(Nc3cncnc3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C23H24ClN7O3/c1-13-22(14(2)34-31-13)20-7-21(28-17-8-26-12-27-9-17)30-23(29-20)15-4-16(24)6-19(5-15)33-11-18(32)10-25-3/h4-9,12,18,25,32H,10-11H2,1-3H3,(H,28,29,30)
InChIKeyXLXKQOAATQIIEK-UHFFFAOYSA-N
XLogP3.56
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883640) is 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(Nc3cncnc3)cc(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is XLXKQOAATQIIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O3/c1-13-22(14(2)34-31-13)20-7-21(28-17-8-26-12-27-9-17)30-23(29-20)15-4-16(24)6-19(5-15)33-11-18(32)10-25-3/h4-9,12,18,25,32H,10-11H2,1-3H3,(H,28,29,30).
What are the key properties of 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 481.94 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(pyrimidin-5-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).