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]piperidin-1-yl]ethanone

C29H35F2N7O2 — CID 139390238

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]piperidin-1-yl]ethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)CN(C)C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C29H35F2N7O2/c1-18(2)38-11-12-40-28-22(30)13-21(14-24(28)38)27-23(31)16-33-29(35-27)34-25-6-5-20(15-32-25)19-7-9-37(10-8-19)26(39)17-36(3)4/h5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,32,33,34,35)
InChIKeyLFQCICBMIDNCDI-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.44
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]piperidin-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]piperidin-1-yl]ethanone (PubChem CID 139390238) has the molecular formula C29H35F2N7O2 and a molecular weight of 551.64 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]piperidin-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]piperidin-1-yl]ethanone
PubChem CID139390238
Molecular FormulaC29H35F2N7O2
Molecular Weight551.64 g/mol
Exact Mass551.28
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]piperidin-1-yl]ethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)CN(C)C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C29H35F2N7O2/c1-18(2)38-11-12-40-28-22(30)13-21(14-24(28)38)27-23(31)16-33-29(35-27)34-25-6-5-20(15-32-25)19-7-9-37(10-8-19)26(39)17-36(3)4/h5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,32,33,34,35)
InChIKeyLFQCICBMIDNCDI-UHFFFAOYSA-N
XLogP4.44
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]piperidin-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]piperidin-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]piperidin-1-yl]ethanone (CID 139390238) 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]piperidin-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]piperidin-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]piperidin-1-yl]ethanone is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(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]piperidin-1-yl]ethanone?
The InChIKey is LFQCICBMIDNCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O2/c1-18(2)38-11-12-40-28-22(30)13-21(14-24(28)38)27-23(31)16-33-29(35-27)34-25-6-5-20(15-32-25)19-7-9-37(10-8-19)26(39)17-36(3)4/h5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,32,33,34,35).
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]piperidin-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]piperidin-1-yl]ethanone has a molecular weight of 551.64 g/mol, XLogP of 4.44, 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-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 139390238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).