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

C28H34F2N8O2 — CID 139390020

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CN(C)C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C28H34F2N8O2/c1-18(2)38-11-12-40-27-21(29)13-19(14-23(27)38)26-22(30)16-32-28(34-26)33-24-6-5-20(15-31-24)36-7-9-37(10-8-36)25(39)17-35(3)4/h5-6,13-16,18H,7-12,17H2,1-4H3,(H,31,32,33,34)
InChIKeyYCOFHJMLYTXYAJ-UHFFFAOYSA-N
MW552.63 g/mol
LogP3.38
Rot. Bonds7

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

2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 139390020) has the molecular formula C28H34F2N8O2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
PubChem CID139390020
Molecular FormulaC28H34F2N8O2
Molecular Weight552.63 g/mol
Exact Mass552.28
IUPAC Name2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CN(C)C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C28H34F2N8O2/c1-18(2)38-11-12-40-27-21(29)13-19(14-23(27)38)26-22(30)16-32-28(34-26)33-24-6-5-20(15-31-24)36-7-9-37(10-8-36)25(39)17-35(3)4/h5-6,13-16,18H,7-12,17H2,1-4H3,(H,31,32,33,34)
InChIKeyYCOFHJMLYTXYAJ-UHFFFAOYSA-N
XLogP3.38
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (CID 139390020) is 2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CN(C)C)CC5)cn4)ncc3F)cc21.
What is the InChIKey of 2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is YCOFHJMLYTXYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O2/c1-18(2)38-11-12-40-27-21(29)13-19(14-23(27)38)26-22(30)16-32-28(34-26)33-24-6-5-20(15-31-24)36-7-9-37(10-8-36)25(39)17-35(3)4/h5-6,13-16,18H,7-12,17H2,1-4H3,(H,31,32,33,34).
What are the key properties of 2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 552.63 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 139390020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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