1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine

C32H32F3N5O — CID 158481621

IUPAC1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(c4ccccc4)CCO5)n3)cc2F)CC1
InChIInChI=1S/C32H32F3N5O/c1-38(2)23-10-12-39(13-11-23)28-9-8-21(16-25(28)33)17-30-36-20-27(35)31(37-30)22-18-26(34)32-29(19-22)40(14-15-41-32)24-6-4-3-5-7-24/h3-9,16,18-20,23H,10-15,17H2,1-2H3
InChIKeyHHOVJUNBTFINCJ-UHFFFAOYSA-N
MW559.64 g/mol
LogP6.21
Rot. Bonds6

About 1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine

1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 158481621) has the molecular formula C32H32F3N5O and a molecular weight of 559.64 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine
PubChem CID158481621
Molecular FormulaC32H32F3N5O
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Name1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(c4ccccc4)CCO5)n3)cc2F)CC1
InChIInChI=1S/C32H32F3N5O/c1-38(2)23-10-12-39(13-11-23)28-9-8-21(16-25(28)33)17-30-36-20-27(35)31(37-30)22-18-26(34)32-29(19-22)40(14-15-41-32)24-6-4-3-5-7-24/h3-9,16,18-20,23H,10-15,17H2,1-2H3
InChIKeyHHOVJUNBTFINCJ-UHFFFAOYSA-N
XLogP6.21
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

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-[7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-indol-4-yl]-N,N-dimethylpiperidin-4-amine
CID 167656433
1-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-N,N-dimethylpiperidin-4-amine
CID 167588927
4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine
CID 139410036
8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine
CID 158793375
cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 139409624
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine
CID 159855151
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
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
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
CID 163680002
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
CID 139409649
8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167560783

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine (CID 158481621) is 1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(c4ccccc4)CCO5)n3)cc2F)CC1.
What is the InChIKey of 1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is HHOVJUNBTFINCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O/c1-38(2)23-10-12-39(13-11-23)28-9-8-21(16-25(28)33)17-30-36-20-27(35)31(37-30)22-18-26(34)32-29(19-22)40(14-15-41-32)24-6-4-3-5-7-24/h3-9,16,18-20,23H,10-15,17H2,1-2H3.
What are the key properties of 1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine?
1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 559.64 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 158481621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).