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

C25H31N7O3 — CID 118883588

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(Nc3c(C)nn(C)c3C)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H31N7O3/c1-14-23(17(4)35-31-14)21-11-22(28-24-15(2)30-32(6)16(24)3)29-25(27-21)18-8-7-9-20(10-18)34-13-19(33)12-26-5/h7-11,19,26,33H,12-13H2,1-6H3,(H,27,28,29)
InChIKeyBHYIBRGJVMIYKF-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.47
Rot. Bonds9

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883588) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-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-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883588
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(Nc3c(C)nn(C)c3C)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H31N7O3/c1-14-23(17(4)35-31-14)21-11-22(28-24-15(2)30-32(6)16(24)3)29-25(27-21)18-8-7-9-20(10-18)34-13-19(33)12-26-5/h7-11,19,26,33H,12-13H2,1-6H3,(H,27,28,29)
InChIKeyBHYIBRGJVMIYKF-UHFFFAOYSA-N
XLogP3.47
TPSA123.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-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-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883588) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-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-[(1,3,5-trimethylpyrazol-4-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-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(Nc3c(C)nn(C)c3C)cc(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is BHYIBRGJVMIYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-14-23(17(4)35-31-14)21-11-22(28-24-15(2)30-32(6)16(24)3)29-25(27-21)18-8-7-9-20(10-18)34-13-19(33)12-26-5/h7-11,19,26,33H,12-13H2,1-6H3,(H,27,28,29).
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 477.57 g/mol, XLogP of 3.47, 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-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).