1-[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-2-one

C24H25F2N7O2 — CID 139390177

IUPAC1-[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-2-one
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5=O)cn4)ncc3F)cc21
InChIInChI=1S/C24H25F2N7O2/c1-14(2)32-7-8-35-23-17(25)9-15(10-19(23)32)22-18(26)12-29-24(31-22)30-20-4-3-16(11-28-20)33-6-5-27-13-21(33)34/h3-4,9-12,14,27H,5-8,13H2,1-2H3,(H,28,29,30,31)
InChIKeyXCJRUIHXLFTUNW-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.10
Rot. Bonds5

About 1-[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-2-one

1-[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-2-one (PubChem CID 139390177) has the molecular formula C24H25F2N7O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-[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-2-one.

Molecular Properties

Compound Name1-[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-2-one
PubChem CID139390177
Molecular FormulaC24H25F2N7O2
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name1-[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-2-one
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5=O)cn4)ncc3F)cc21
InChIInChI=1S/C24H25F2N7O2/c1-14(2)32-7-8-35-23-17(25)9-15(10-19(23)32)22-18(26)12-29-24(31-22)30-20-4-3-16(11-28-20)33-6-5-27-13-21(33)34/h3-4,9-12,14,27H,5-8,13H2,1-2H3,(H,28,29,30,31)
InChIKeyXCJRUIHXLFTUNW-UHFFFAOYSA-N
XLogP3.10
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[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-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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-2-one?
The IUPAC name of 1-[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-2-one (CID 139390177) is 1-[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-2-one.
What is the SMILES notation for 1-[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-2-one?
The canonical SMILES for 1-[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-2-one is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5=O)cn4)ncc3F)cc21.
What is the InChIKey of 1-[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-2-one?
The InChIKey is XCJRUIHXLFTUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2/c1-14(2)32-7-8-35-23-17(25)9-15(10-19(23)32)22-18(26)12-29-24(31-22)30-20-4-3-16(11-28-20)33-6-5-27-13-21(33)34/h3-4,9-12,14,27H,5-8,13H2,1-2H3,(H,28,29,30,31).
What are the key properties of 1-[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-2-one?
1-[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-2-one has a molecular weight of 481.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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-2-one is sourced from PubChem (CID 139390177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).