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

C29H35F3N4O2 — CID 159986913

IUPAC2-[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
SMILESCCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(OCCN(C)C)c(F)c4)ncc3F)cc21
InChIInChI=1S/C29H35F3N4O2/c1-7-18(2)36-17-29(3,4)38-28-22(31)14-20(15-24(28)36)27-23(32)16-33-26(34-27)13-19-8-9-25(21(30)12-19)37-11-10-35(5)6/h8-9,12,14-16,18H,7,10-11,13,17H2,1-6H3
InChIKeyOGLLWANAOHWBOP-UHFFFAOYSA-N
MW528.62 g/mol
LogP5.87
Rot. Bonds9

About 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

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 (PubChem CID 159986913) has the molecular formula C29H35F3N4O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159986913
Molecular FormulaC29H35F3N4O2
Molecular Weight528.62 g/mol
Exact Mass528.27
IUPAC Name2-[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
SMILESCCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(OCCN(C)C)c(F)c4)ncc3F)cc21
InChIInChI=1S/C29H35F3N4O2/c1-7-18(2)36-17-29(3,4)38-28-22(31)14-20(15-24(28)36)27-23(32)16-33-26(34-27)13-19-8-9-25(21(30)12-19)37-11-10-35(5)6/h8-9,12,14-16,18H,7,10-11,13,17H2,1-6H3
InChIKeyOGLLWANAOHWBOP-UHFFFAOYSA-N
XLogP5.87
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine
CID 139409841
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
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
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
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
1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine
CID 139410470
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
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
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 159734944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(OCCN(C)C)c(F)c4)ncc3F)cc21.
What is the InChIKey of 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?
The InChIKey is OGLLWANAOHWBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O2/c1-7-18(2)36-17-29(3,4)38-28-22(31)14-20(15-24(28)36)27-23(32)16-33-26(34-27)13-19-8-9-25(21(30)12-19)37-11-10-35(5)6/h8-9,12,14-16,18H,7,10-11,13,17H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 528.62 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159986913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).