2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol

C33H41F3N4O2 — CID 161217108

IUPAC2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol
SMILESCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(CN5CCC(C(C)(C)O)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C33H41F3N4O2/c1-20(2)40-19-32(3,4)42-31-26(35)15-23(16-28(31)40)30-27(36)17-37-29(38-30)14-21-7-8-22(25(34)13-21)18-39-11-9-24(10-12-39)33(5,6)41/h7-8,13,15-17,20,24,41H,9-12,14,18-19H2,1-6H3
InChIKeyUWZYVEGHRZCADG-UHFFFAOYSA-N
MW582.71 g/mol
LogP6.52
Rot. Bonds7

About 2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 161217108) has the molecular formula C33H41F3N4O2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID161217108
Molecular FormulaC33H41F3N4O2
Molecular Weight582.71 g/mol
Exact Mass582.32
IUPAC Name2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol
SMILESCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(CN5CCC(C(C)(C)O)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C33H41F3N4O2/c1-20(2)40-19-32(3,4)42-31-26(35)15-23(16-28(31)40)30-27(36)17-37-29(38-30)14-21-7-8-22(25(34)13-21)18-39-11-9-24(10-12-39)33(5,6)41/h7-8,13,15-17,20,24,41H,9-12,14,18-19H2,1-6H3
InChIKeyUWZYVEGHRZCADG-UHFFFAOYSA-N
XLogP6.52
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol
CID 161495020
2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline
CID 158055996
2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol
CID 139409961
3-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]propanamide
CID 162098644
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine
CID 162030427
2-[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenoxy]-N,N-dimethylethanamine
CID 159986913
2,2,8-trifluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-3H-1,4-benzoxazine
CID 153174011
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-2-amine
CID 157084678
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-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
2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide
CID 161400670

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol (CID 161217108) is 2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol is CC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(CN5CCC(C(C)(C)O)CC5)c(F)c4)ncc3F)cc21.
What is the InChIKey of 2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is UWZYVEGHRZCADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N4O2/c1-20(2)40-19-32(3,4)42-31-26(35)15-23(16-28(31)40)30-27(36)17-37-29(38-30)14-21-7-8-22(25(34)13-21)18-39-11-9-24(10-12-39)33(5,6)41/h7-8,13,15-17,20,24,41H,9-12,14,18-19H2,1-6H3.
What are the key properties of 2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 582.71 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 161217108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).