8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C26H29F2N5OS — CID 159015449

IUPAC8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(SC5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C26H29F2N5OS/c1-16(2)33-9-10-34-26-21(27)11-17(12-23(26)33)25-22(28)15-31-24(32-25)13-18-3-4-20(14-30-18)35-19-5-7-29-8-6-19/h3-4,11-12,14-16,19,29H,5-10,13H2,1-2H3
InChIKeyJTALCMLJJGVDHM-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.86
Rot. Bonds6

About 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 159015449) has the molecular formula C26H29F2N5OS and a molecular weight of 497.62 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID159015449
Molecular FormulaC26H29F2N5OS
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(SC5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C26H29F2N5OS/c1-16(2)33-9-10-34-26-21(27)11-17(12-23(26)33)25-22(28)15-31-24(32-25)13-18-3-4-20(14-30-18)35-19-5-7-29-8-6-19/h3-4,11-12,14-16,19,29H,5-10,13H2,1-2H3
InChIKeyJTALCMLJJGVDHM-UHFFFAOYSA-N
XLogP4.86
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 159015449) is 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(SC5CCNCC5)cn4)ncc3F)cc21.
What is the InChIKey of 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is JTALCMLJJGVDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5OS/c1-16(2)33-9-10-34-26-21(27)11-17(12-23(26)33)25-22(28)15-31-24(32-25)13-18-3-4-20(14-30-18)35-19-5-7-29-8-6-19/h3-4,11-12,14-16,19,29H,5-10,13H2,1-2H3.
What are the key properties of 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 497.62 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylsulfanyl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159015449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).