5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine

C25H28F2N6O — CID 139390143

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H28F2N6O/c1-15(2)33-9-10-34-24-19(26)11-18(12-21(24)33)23-20(27)14-30-25(32-23)31-22-4-3-17(13-29-22)16-5-7-28-8-6-16/h3-4,11-16,28H,5-10H2,1-2H3,(H,29,30,31,32)
InChIKeyHUUXCSHGERYUTE-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.63
Rot. Bonds5

About 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 139390143) has the molecular formula C25H28F2N6O and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine
PubChem CID139390143
Molecular FormulaC25H28F2N6O
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H28F2N6O/c1-15(2)33-9-10-34-24-19(26)11-18(12-21(24)33)23-20(27)14-30-25(32-23)31-22-4-3-17(13-29-22)16-5-7-28-8-6-16/h3-4,11-16,28H,5-10H2,1-2H3,(H,29,30,31,32)
InChIKeyHUUXCSHGERYUTE-UHFFFAOYSA-N
XLogP4.63
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine (CID 139390143) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is HUUXCSHGERYUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O/c1-15(2)33-9-10-34-24-19(26)11-18(12-21(24)33)23-20(27)14-30-25(32-23)31-22-4-3-17(13-29-22)16-5-7-28-8-6-16/h3-4,11-16,28H,5-10H2,1-2H3,(H,29,30,31,32).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 466.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 139390143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).