4-[4-[[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 139390087

IUPAC4-[4-[[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(Nc4cnn(C5CCC(O)CC5)c4)ncc3F)cc21
InChIInChI=1S/C24H28F2N6O2/c1-14(2)31-7-8-34-23-19(25)9-15(10-21(23)31)22-20(26)12-27-24(30-22)29-16-11-28-32(13-16)17-3-5-18(33)6-4-17/h9-14,17-18,33H,3-8H2,1-2H3,(H,27,29,30)
InChIKeyTTZAURANQVEMPE-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.45
Rot. Bonds5

About 4-[4-[[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-[4-[[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 139390087) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 4-[4-[[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-[4-[[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 CID139390087
Molecular FormulaC24H28F2N6O2
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name4-[4-[[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(Nc4cnn(C5CCC(O)CC5)c4)ncc3F)cc21
InChIInChI=1S/C24H28F2N6O2/c1-14(2)31-7-8-34-23-19(25)9-15(10-21(23)31)22-20(26)12-27-24(30-22)29-16-11-28-32(13-16)17-3-5-18(33)6-4-17/h9-14,17-18,33H,3-8H2,1-2H3,(H,27,29,30)
InChIKeyTTZAURANQVEMPE-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-[4-[[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-[4-[[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-[4-[[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 139390087) is 4-[4-[[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-[4-[[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-[4-[[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(Nc4cnn(C5CCC(O)CC5)c4)ncc3F)cc21.
What is the InChIKey of 4-[4-[[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 TTZAURANQVEMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c1-14(2)31-7-8-34-23-19(25)9-15(10-21(23)31)22-20(26)12-27-24(30-22)29-16-11-28-32(13-16)17-3-5-18(33)6-4-17/h9-14,17-18,33H,3-8H2,1-2H3,(H,27,29,30).
What are the key properties of 4-[4-[[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-[4-[[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-[4-[[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 139390087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).