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

C29H32F5N5O2 — CID 139409763

IUPAC5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-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(OC(F)(F)F)c2O1
InChIInChI=1S/C29H32F5N5O2/c1-16(2)39-15-17(3)40-27-24(39)11-19(12-25(27)41-29(32,33)34)26-23(31)14-35-28(37-26)36-20-5-6-21(22(30)13-20)18-7-9-38(4)10-8-18/h5-6,11-14,16-18H,7-10,15H2,1-4H3,(H,35,36,37)
InChIKeyCSABKAVHIVFHKW-UHFFFAOYSA-N
MW577.60 g/mol
LogP6.87
Rot. Bonds6

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

5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (PubChem CID 139409763) has the molecular formula C29H32F5N5O2 and a molecular weight of 577.60 g/mol. Its IUPAC name is 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-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-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
PubChem CID139409763
Molecular FormulaC29H32F5N5O2
Molecular Weight577.60 g/mol
Exact Mass577.25
IUPAC Name5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-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(OC(F)(F)F)c2O1
InChIInChI=1S/C29H32F5N5O2/c1-16(2)39-15-17(3)40-27-24(39)11-19(12-25(27)41-29(32,33)34)26-23(31)14-35-28(37-26)36-20-5-6-21(22(30)13-20)18-7-9-38(4)10-8-18/h5-6,11-14,16-18H,7-10,15H2,1-4H3,(H,35,36,37)
InChIKeyCSABKAVHIVFHKW-UHFFFAOYSA-N
XLogP6.87
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-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-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (CID 139409763) is 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-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-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-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-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-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(OC(F)(F)F)c2O1.
What is the InChIKey of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The InChIKey is CSABKAVHIVFHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F5N5O2/c1-16(2)39-15-17(3)40-27-24(39)11-19(12-25(27)41-29(32,33)34)26-23(31)14-35-28(37-26)36-20-5-6-21(22(30)13-20)18-7-9-38(4)10-8-18/h5-6,11-14,16-18H,7-10,15H2,1-4H3,(H,35,36,37).
What are the key properties of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine has a molecular weight of 577.60 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 139409763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).