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]-N,N-dimethylpiperidine-1-carboxamide

C28H33F2N7O2 — CID 139390176

IUPAC4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)N(C)C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C28H33F2N7O2/c1-17(2)37-11-12-39-26-21(29)13-20(14-23(26)37)25-22(30)16-32-27(34-25)33-24-6-5-19(15-31-24)18-7-9-36(10-8-18)28(38)35(3)4/h5-6,13-18H,7-12H2,1-4H3,(H,31,32,33,34)
InChIKeyJXKYPLVWZPUCOD-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.03
Rot. Bonds5

About 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]-N,N-dimethylpiperidine-1-carboxamide

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]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 139390176) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 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]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID139390176
Molecular FormulaC28H33F2N7O2
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Name4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)N(C)C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C28H33F2N7O2/c1-17(2)37-11-12-39-26-21(29)13-20(14-23(26)37)25-22(30)16-32-27(34-25)33-24-6-5-19(15-31-24)18-7-9-36(10-8-18)28(38)35(3)4/h5-6,13-18H,7-12H2,1-4H3,(H,31,32,33,34)
InChIKeyJXKYPLVWZPUCOD-UHFFFAOYSA-N
XLogP5.03
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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]-N,N-dimethylpiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 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]-N,N-dimethylpiperidine-1-carboxamide (CID 139390176) is 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]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 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]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 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]-N,N-dimethylpiperidine-1-carboxamide is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)N(C)C)CC5)cn4)ncc3F)cc21.
What is the InChIKey of 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]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is JXKYPLVWZPUCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-17(2)37-11-12-39-26-21(29)13-20(14-23(26)37)25-22(30)16-32-27(34-25)33-24-6-5-19(15-31-24)18-7-9-36(10-8-18)28(38)35(3)4/h5-6,13-18H,7-12H2,1-4H3,(H,31,32,33,34).
What are the key properties of 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]-N,N-dimethylpiperidine-1-carboxamide?
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]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 139390176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).