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

C25H29F2N5O2 — CID 157392195

IUPAC4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclohexan-1-ol
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4cnn(C5CCC(O)CC5)c4)ncc3F)cc21
InChIInChI=1S/C25H29F2N5O2/c1-15(2)31-7-8-34-25-20(26)10-17(11-22(25)31)24-21(27)13-28-23(30-24)9-16-12-29-32(14-16)18-3-5-19(33)6-4-18/h10-15,18-19,33H,3-9H2,1-2H3
InChIKeyBMDHBCPIVAXYES-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.29
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]methyl]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]methyl]pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 157392195) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 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]methyl]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]methyl]pyrazol-1-yl]cyclohexan-1-ol
PubChem CID157392195
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclohexan-1-ol
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4cnn(C5CCC(O)CC5)c4)ncc3F)cc21
InChIInChI=1S/C25H29F2N5O2/c1-15(2)31-7-8-34-25-20(26)10-17(11-22(25)31)24-21(27)13-28-23(30-24)9-16-12-29-32(14-16)18-3-5-19(33)6-4-18/h10-15,18-19,33H,3-9H2,1-2H3
InChIKeyBMDHBCPIVAXYES-UHFFFAOYSA-N
XLogP4.29
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 158067299
8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 159606833
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 157466618
8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzothiophen-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167654305
4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide
CID 159817131
8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167613256
8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 148512144
8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzofuran-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167542256
1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol
CID 167589920
6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 157229006
6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-methyl-N-(oxolan-3-yl)pyridin-3-amine
CID 157133144
8-chloro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 160877829

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]methyl]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]methyl]pyrazol-1-yl]cyclohexan-1-ol (CID 157392195) is 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]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]methyl]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]methyl]pyrazol-1-yl]cyclohexan-1-ol is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4cnn(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]methyl]pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is BMDHBCPIVAXYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-15(2)31-7-8-34-25-20(26)10-17(11-22(25)31)24-21(27)13-28-23(30-24)9-16-12-29-32(14-16)18-3-5-19(33)6-4-18/h10-15,18-19,33H,3-9H2,1-2H3.
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]methyl]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]methyl]pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 469.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]methyl]pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 157392195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).