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]piperidin-1-yl]ethanone

C30H35F3N6O2 — CID 139390016

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]piperidin-1-yl]ethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)CN(C)C)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C30H35F3N6O2/c1-18(2)39-11-12-41-29-24(32)13-20(14-26(29)39)28-25(33)16-34-30(36-28)35-21-5-6-22(23(31)15-21)19-7-9-38(10-8-19)27(40)17-37(3)4/h5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,34,35,36)
InChIKeyAZBVCCPKEJNWJE-UHFFFAOYSA-N
MW568.64 g/mol
LogP5.18
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]piperidin-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]piperidin-1-yl]ethanone (PubChem CID 139390016) has the molecular formula C30H35F3N6O2 and a molecular weight of 568.64 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]piperidin-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]piperidin-1-yl]ethanone
PubChem CID139390016
Molecular FormulaC30H35F3N6O2
Molecular Weight568.64 g/mol
Exact Mass568.28
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]piperidin-1-yl]ethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)CN(C)C)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C30H35F3N6O2/c1-18(2)39-11-12-41-29-24(32)13-20(14-26(29)39)28-25(33)16-34-30(36-28)35-21-5-6-22(23(31)15-21)19-7-9-38(10-8-19)27(40)17-37(3)4/h5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,34,35,36)
InChIKeyAZBVCCPKEJNWJE-UHFFFAOYSA-N
XLogP5.18
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]piperidin-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]piperidin-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]piperidin-1-yl]ethanone (CID 139390016) 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]piperidin-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]piperidin-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]piperidin-1-yl]ethanone is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(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]piperidin-1-yl]ethanone?
The InChIKey is AZBVCCPKEJNWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O2/c1-18(2)39-11-12-41-29-24(32)13-20(14-26(29)39)28-25(33)16-34-30(36-28)35-21-5-6-22(23(31)15-21)19-7-9-38(10-8-19)27(40)17-37(3)4/h5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,34,35,36).
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]piperidin-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]piperidin-1-yl]ethanone has a molecular weight of 568.64 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]piperidin-1-yl]ethanone is sourced from PubChem (CID 139390016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).