5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine

C28H32F3N5O — CID 139409780

IUPAC5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(F)c2O1
InChIInChI=1S/C28H32F3N5O/c1-16(2)36-15-17(3)37-27-23(30)11-19(12-25(27)36)26-24(31)14-32-28(34-26)33-20-5-6-21(22(29)13-20)18-7-9-35(4)10-8-18/h5-6,11-14,16-18H,7-10,15H2,1-4H3,(H,32,33,34)
InChIKeyYMLGLDWDSWFLBT-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.11
Rot. Bonds5

About 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine

5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139409780) has the molecular formula C28H32F3N5O and a molecular weight of 511.59 g/mol. Its IUPAC name is 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
PubChem CID139409780
Molecular FormulaC28H32F3N5O
Molecular Weight511.59 g/mol
Exact Mass511.26
IUPAC Name5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(F)c2O1
InChIInChI=1S/C28H32F3N5O/c1-16(2)36-15-17(3)37-27-23(30)11-19(12-25(27)36)26-24(31)14-32-28(34-26)33-20-5-6-21(22(29)13-20)18-7-9-35(4)10-8-18/h5-6,11-14,16-18H,7-10,15H2,1-4H3,(H,32,33,34)
InChIKeyYMLGLDWDSWFLBT-UHFFFAOYSA-N
XLogP6.11
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine 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 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139409780) is 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(F)c2O1.
What is the InChIKey of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The InChIKey is YMLGLDWDSWFLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O/c1-16(2)36-15-17(3)37-27-23(30)11-19(12-25(27)36)26-24(31)14-32-28(34-26)33-20-5-6-21(22(29)13-20)18-7-9-35(4)10-8-18/h5-6,11-14,16-18H,7-10,15H2,1-4H3,(H,32,33,34).
What are the key properties of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 511.59 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 139409780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).