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

C24H27N7O3 — CID 118881055

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(Nc3cnc(C)nc3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C24H27N7O3/c1-14-23(15(2)34-31-14)21-9-22(28-18-10-26-16(3)27-11-18)30-24(29-21)17-6-5-7-20(8-17)33-13-19(32)12-25-4/h5-11,19,25,32H,12-13H2,1-4H3,(H,28,29,30)
InChIKeyNECHKEGFJAFGIP-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.22
Rot. Bonds9

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881055) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881055
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(Nc3cnc(C)nc3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C24H27N7O3/c1-14-23(15(2)34-31-14)21-9-22(28-18-10-26-16(3)27-11-18)30-24(29-21)17-6-5-7-20(8-17)33-13-19(32)12-25-4/h5-11,19,25,32H,12-13H2,1-4H3,(H,28,29,30)
InChIKeyNECHKEGFJAFGIP-UHFFFAOYSA-N
XLogP3.22
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883582
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
(2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 158830893
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxetan-3-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 159948690
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,2,4-trimethylpyrrol-3-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 159453142
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-iodopiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 145047710
1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881168
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
CID 144708227
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 118881102
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-methylmethanamine
CID 144708071
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881088
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883751

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methylpyrimidin-5-yl)amino]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-[(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881055) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methylpyrimidin-5-yl)amino]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-[(2-methylpyrimidin-5-yl)amino]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-[(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(Nc3cnc(C)nc3)cc(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is NECHKEGFJAFGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-14-23(15(2)34-31-14)21-9-22(28-18-10-26-16(3)27-11-18)30-24(29-21)17-6-5-7-20(8-17)33-13-19(32)12-25-4/h5-11,19,25,32H,12-13H2,1-4H3,(H,28,29,30).
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 461.53 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).