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]piperidin-4-ol

C25H28F2N6O2 — CID 139390011

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]piperidin-4-ol
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(O)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H28F2N6O2/c1-15(2)33-9-10-35-24-19(26)11-16(12-21(24)33)23-20(27)14-29-25(31-23)30-22-4-3-17(13-28-22)32-7-5-18(34)6-8-32/h3-4,11-15,18,34H,5-10H2,1-2H3,(H,28,29,30,31)
InChIKeyXSAQISWEGTUJBT-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.13
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]piperidin-4-ol

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]piperidin-4-ol (PubChem CID 139390011) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 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]piperidin-4-ol.

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]piperidin-4-ol
PubChem CID139390011
Molecular FormulaC25H28F2N6O2
Molecular Weight482.54 g/mol
Exact Mass482.22
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]piperidin-4-ol
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(O)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H28F2N6O2/c1-15(2)33-9-10-35-24-19(26)11-16(12-21(24)33)23-20(27)14-29-25(31-23)30-22-4-3-17(13-28-22)32-7-5-18(34)6-8-32/h3-4,11-15,18,34H,5-10H2,1-2H3,(H,28,29,30,31)
InChIKeyXSAQISWEGTUJBT-UHFFFAOYSA-N
XLogP4.13
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.13
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]piperidin-4-ol 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]piperidin-4-ol?
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]piperidin-4-ol (CID 139390011) 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]piperidin-4-ol.
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]piperidin-4-ol?
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]piperidin-4-ol is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(O)CC5)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]piperidin-4-ol?
The InChIKey is XSAQISWEGTUJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c1-15(2)33-9-10-35-24-19(26)11-16(12-21(24)33)23-20(27)14-29-25(31-23)30-22-4-3-17(13-28-22)32-7-5-18(34)6-8-32/h3-4,11-15,18,34H,5-10H2,1-2H3,(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]piperidin-4-ol?
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]piperidin-4-ol has a molecular weight of 482.54 g/mol, XLogP of 4.13, 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]piperidin-4-ol is sourced from PubChem (CID 139390011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).