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

C24H32N6O3 — CID 118881045

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN[C@@H](C)C3)n2)c1
InChIInChI=1S/C24H32N6O3/c1-15-13-30(9-8-26-15)22-11-21(23-16(2)29-33-17(23)3)27-24(28-22)18-6-5-7-20(10-18)32-14-19(31)12-25-4/h5-7,10-11,15,19,25-26,31H,8-9,12-14H2,1-4H3/t15-,19?/m0/s1
InChIKeyKGWRIYZUCBTCSF-FUKCDUGKSA-N
MW452.56 g/mol
LogP2.17
Rot. Bonds8

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881045) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methylpiperazin-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-[(3S)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881045
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN[C@@H](C)C3)n2)c1
InChIInChI=1S/C24H32N6O3/c1-15-13-30(9-8-26-15)22-11-21(23-16(2)29-33-17(23)3)27-24(28-22)18-6-5-7-20(10-18)32-14-19(31)12-25-4/h5-7,10-11,15,19,25-26,31H,8-9,12-14H2,1-4H3/t15-,19?/m0/s1
InChIKeyKGWRIYZUCBTCSF-FUKCDUGKSA-N
XLogP2.17
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methylpiperazin-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-[(3S)-3-methylpiperazin-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-[(3S)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881045) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methylpiperazin-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-[(3S)-3-methylpiperazin-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-[(3S)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN[C@@H](C)C3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is KGWRIYZUCBTCSF-FUKCDUGKSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-15-13-30(9-8-26-15)22-11-21(23-16(2)29-33-17(23)3)27-24(28-22)18-6-5-7-20(10-18)32-14-19(31)12-25-4/h5-7,10-11,15,19,25-26,31H,8-9,12-14H2,1-4H3/t15-,19?/m0/s1.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 452.56 g/mol, XLogP of 2.17, 8 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)-6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).