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

C25H34N6O3 — CID 118881136

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C)[C@H](C)C3)n2)c1
InChIInChI=1S/C25H34N6O3/c1-16-14-31(10-9-30(16)5)23-12-22(24-17(2)29-34-18(24)3)27-25(28-23)19-7-6-8-21(11-19)33-15-20(32)13-26-4/h6-8,11-12,16,20,26,32H,9-10,13-15H2,1-5H3/t16-,20?/m1/s1
InChIKeyGAVJYTOTNPWGMG-QRIPLOBPSA-N
MW466.59 g/mol
LogP2.51
Rot. Bonds8

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881136) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881136
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C)[C@H](C)C3)n2)c1
InChIInChI=1S/C25H34N6O3/c1-16-14-31(10-9-30(16)5)23-12-22(24-17(2)29-34-18(24)3)27-25(28-23)19-7-6-8-21(11-19)33-15-20(32)13-26-4/h6-8,11-12,16,20,26,32H,9-10,13-15H2,1-5H3/t16-,20?/m1/s1
InChIKeyGAVJYTOTNPWGMG-QRIPLOBPSA-N
XLogP2.51
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3,4-dimethylpiperazin-1-yl]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-[(3R)-3,4-dimethylpiperazin-1-yl]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-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881136) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3,4-dimethylpiperazin-1-yl]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-[(3R)-3,4-dimethylpiperazin-1-yl]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-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C)[C@H](C)C3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is GAVJYTOTNPWGMG-QRIPLOBPSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-16-14-31(10-9-30(16)5)23-12-22(24-17(2)29-34-18(24)3)27-25(28-23)19-7-6-8-21(11-19)33-15-20(32)13-26-4/h6-8,11-12,16,20,26,32H,9-10,13-15H2,1-5H3/t16-,20?/m1/s1.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 466.59 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 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)-3,4-dimethylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).