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

C25H32F2N6O3 — CID 118881380

IUPAC1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCNC(C(F)F)C3)n2)c1
InChIInChI=1S/C25H32F2N6O3/c1-14-22(21-15(2)32-36-16(21)3)30-24(31-25(14)33-9-8-29-20(12-33)23(26)27)17-6-5-7-19(10-17)35-13-18(34)11-28-4/h5-7,10,18,20,23,28-29,34H,8-9,11-13H2,1-4H3
InChIKeyIOLSMKPDIAXJSG-UHFFFAOYSA-N
MW502.57 g/mol
LogP2.73
Rot. Bonds9

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

1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881380) has the molecular formula C25H32F2N6O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881380
Molecular FormulaC25H32F2N6O3
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCNC(C(F)F)C3)n2)c1
InChIInChI=1S/C25H32F2N6O3/c1-14-22(21-15(2)32-36-16(21)3)30-24(31-25(14)33-9-8-29-20(12-33)23(26)27)17-6-5-7-19(10-17)35-13-18(34)11-28-4/h5-7,10,18,20,23,28-29,34H,8-9,11-13H2,1-4H3
InChIKeyIOLSMKPDIAXJSG-UHFFFAOYSA-N
XLogP2.73
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-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-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881380) is 1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCNC(C(F)F)C3)n2)c1.
What is the InChIKey of 1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is IOLSMKPDIAXJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O3/c1-14-22(21-15(2)32-36-16(21)3)30-24(31-25(14)33-9-8-29-20(12-33)23(26)27)17-6-5-7-19(10-17)35-13-18(34)11-28-4/h5-7,10,18,20,23,28-29,34H,8-9,11-13H2,1-4H3.
What are the key properties of 1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 502.57 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).