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

C23H27F2N7O — CID 139390268

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cnn(C5CCNCC5)c4)ncc3F)cc21
InChIInChI=1S/C23H27F2N7O/c1-14(2)31-7-8-33-22-18(24)9-15(10-20(22)31)21-19(25)12-27-23(30-21)29-16-11-28-32(13-16)17-3-5-26-6-4-17/h9-14,17,26H,3-8H2,1-2H3,(H,27,29,30)
InChIKeyGMUVHXBIPOWLCK-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.89
Rot. Bonds5

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

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 139390268) has the molecular formula C23H27F2N7O and a molecular weight of 455.51 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID139390268
Molecular FormulaC23H27F2N7O
Molecular Weight455.51 g/mol
Exact Mass455.22
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cnn(C5CCNCC5)c4)ncc3F)cc21
InChIInChI=1S/C23H27F2N7O/c1-14(2)31-7-8-33-22-18(24)9-15(10-20(22)31)21-19(25)12-27-23(30-21)29-16-11-28-32(13-16)17-3-5-26-6-4-17/h9-14,17,26H,3-8H2,1-2H3,(H,27,29,30)
InChIKeyGMUVHXBIPOWLCK-UHFFFAOYSA-N
XLogP3.89
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(1-piperidin-4-ylpyrazol-4-yl)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-(1-piperidin-4-ylpyrazol-4-yl)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-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine (CID 139390268) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(1-piperidin-4-ylpyrazol-4-yl)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-(1-piperidin-4-ylpyrazol-4-yl)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-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cnn(C5CCNCC5)c4)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-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is GMUVHXBIPOWLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7O/c1-14(2)31-7-8-33-22-18(24)9-15(10-20(22)31)21-19(25)12-27-23(30-21)29-16-11-28-32(13-16)17-3-5-26-6-4-17/h9-14,17,26H,3-8H2,1-2H3,(H,27,29,30).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 455.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 139390268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).