1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

C25H35F3N6O3 — CID 118883646

IUPAC1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(CC(F)(F)F)CC3)n2)c1
InChIInChI=1S/C25H35F3N6O3/c1-17-22(30-19-6-11-36-14-19)31-23(18-4-3-5-21(12-18)37-15-20(35)13-29-2)32-24(17)34-9-7-33(8-10-34)16-25(26,27)28/h3-5,12,19-20,29,35H,6-11,13-16H2,1-2H3,(H,30,31,32)
InChIKeyYTYACHUOUMYERF-UHFFFAOYSA-N
MW524.59 g/mol
LogP2.30
Rot. Bonds10

About 1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118883646) has the molecular formula C25H35F3N6O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118883646
Molecular FormulaC25H35F3N6O3
Molecular Weight524.59 g/mol
Exact Mass524.27
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(CC(F)(F)F)CC3)n2)c1
InChIInChI=1S/C25H35F3N6O3/c1-17-22(30-19-6-11-36-14-19)31-23(18-4-3-5-21(12-18)37-15-20(35)13-29-2)32-24(17)34-9-7-33(8-10-34)16-25(26,27)28/h3-5,12,19-20,29,35H,6-11,13-16H2,1-2H3,(H,30,31,32)
InChIKeyYTYACHUOUMYERF-UHFFFAOYSA-N
XLogP2.30
TPSA95.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118883646) is 1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(CC(F)(F)F)CC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is YTYACHUOUMYERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N6O3/c1-17-22(30-19-6-11-36-14-19)31-23(18-4-3-5-21(12-18)37-15-20(35)13-29-2)32-24(17)34-9-7-33(8-10-34)16-25(26,27)28/h3-5,12,19-20,29,35H,6-11,13-16H2,1-2H3,(H,30,31,32).
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 524.59 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118883646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).