1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

C25H29BrF3N5O2 — CID 6539006

IUPAC1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2ncc(Br)c(N(CCCC(F)(F)F)c3ccccc3)n2)cc1
InChIInChI=1S/C25H29BrF3N5O2/c1-33(2)16-20(35)17-36-21-11-9-18(10-12-21)31-24-30-15-22(26)23(32-24)34(14-6-13-25(27,28)29)19-7-4-3-5-8-19/h3-5,7-12,15,20,35H,6,13-14,16-17H2,1-2H3,(H,30,31,32)
InChIKeyOHDQHRAKDCCIMS-UHFFFAOYSA-N
MW568.44 g/mol
LogP5.76
Rot. Bonds12

About 1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 6539006) has the molecular formula C25H29BrF3N5O2 and a molecular weight of 568.44 g/mol. Its IUPAC name is 1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID6539006
Molecular FormulaC25H29BrF3N5O2
Molecular Weight568.44 g/mol
Exact Mass567.15
IUPAC Name1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2ncc(Br)c(N(CCCC(F)(F)F)c3ccccc3)n2)cc1
InChIInChI=1S/C25H29BrF3N5O2/c1-33(2)16-20(35)17-36-21-11-9-18(10-12-21)31-24-30-15-22(26)23(32-24)34(14-6-13-25(27,28)29)19-7-4-3-5-8-19/h3-5,7-12,15,20,35H,6,13-14,16-17H2,1-2H3,(H,30,31,32)
InChIKeyOHDQHRAKDCCIMS-UHFFFAOYSA-N
XLogP5.76
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.44
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 6539006) is 1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is CN(C)CC(O)COc1ccc(Nc2ncc(Br)c(N(CCCC(F)(F)F)c3ccccc3)n2)cc1.
What is the InChIKey of 1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is OHDQHRAKDCCIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrF3N5O2/c1-33(2)16-20(35)17-36-21-11-9-18(10-12-21)31-24-30-15-22(26)23(32-24)34(14-6-13-25(27,28)29)19-7-4-3-5-8-19/h3-5,7-12,15,20,35H,6,13-14,16-17H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 568.44 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-bromo-4-[N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 6539006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).