2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C29H34F3N7O2 — CID 139390291

IUPAC2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CN(C)C)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C29H34F3N7O2/c1-18(2)39-11-12-41-28-22(31)13-19(14-25(28)39)27-23(32)16-33-29(35-27)34-20-5-6-24(21(30)15-20)37-7-9-38(10-8-37)26(40)17-36(3)4/h5-6,13-16,18H,7-12,17H2,1-4H3,(H,33,34,35)
InChIKeyXOTKKGVUZBZUEX-UHFFFAOYSA-N
MW569.63 g/mol
LogP4.12
Rot. Bonds7

About 2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 139390291) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID139390291
Molecular FormulaC29H34F3N7O2
Molecular Weight569.63 g/mol
Exact Mass569.27
IUPAC Name2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CN(C)C)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C29H34F3N7O2/c1-18(2)39-11-12-41-28-22(31)13-19(14-25(28)39)27-23(32)16-33-29(35-27)34-20-5-6-24(21(30)15-20)37-7-9-38(10-8-37)26(40)17-36(3)4/h5-6,13-16,18H,7-12,17H2,1-4H3,(H,33,34,35)
InChIKeyXOTKKGVUZBZUEX-UHFFFAOYSA-N
XLogP4.12
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 139390291) is 2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CN(C)C)CC5)c(F)c4)ncc3F)cc21.
What is the InChIKey of 2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is XOTKKGVUZBZUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O2/c1-18(2)39-11-12-41-28-22(31)13-19(14-25(28)39)27-23(32)16-33-29(35-27)34-20-5-6-24(21(30)15-20)37-7-9-38(10-8-37)26(40)17-36(3)4/h5-6,13-16,18H,7-12,17H2,1-4H3,(H,33,34,35).
What are the key properties of 2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 569.63 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 139390291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).