4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol

C24H28F2N6O2 — CID 139409720

IUPAC4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccn(C5CCC(O)CC5)n4)ncc3F)cc21
InChIInChI=1S/C24H28F2N6O2/c1-14(2)31-9-10-34-23-18(25)11-15(12-20(23)31)22-19(26)13-27-24(29-22)28-21-7-8-32(30-21)16-3-5-17(33)6-4-16/h7-8,11-14,16-17,33H,3-6,9-10H2,1-2H3,(H,27,28,29,30)
InChIKeyLXKWBAZMNGIKKE-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.45
Rot. Bonds5

About 4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol

4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 139409720) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
PubChem CID139409720
Molecular FormulaC24H28F2N6O2
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccn(C5CCC(O)CC5)n4)ncc3F)cc21
InChIInChI=1S/C24H28F2N6O2/c1-14(2)31-9-10-34-23-18(25)11-15(12-20(23)31)22-19(26)13-27-24(29-22)28-21-7-8-32(30-21)16-3-5-17(33)6-4-16/h7-8,11-14,16-17,33H,3-6,9-10H2,1-2H3,(H,27,28,29,30)
InChIKeyLXKWBAZMNGIKKE-UHFFFAOYSA-N
XLogP4.45
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol (CID 139409720) is 4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccn(C5CCC(O)CC5)n4)ncc3F)cc21.
What is the InChIKey of 4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is LXKWBAZMNGIKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c1-14(2)31-9-10-34-23-18(25)11-15(12-20(23)31)22-19(26)13-27-24(29-22)28-21-7-8-32(30-21)16-3-5-17(33)6-4-16/h7-8,11-14,16-17,33H,3-6,9-10H2,1-2H3,(H,27,28,29,30).
What are the key properties of 4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 470.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 139409720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).