5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine

C25H28F2N6OS — CID 139409619

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(SC5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H28F2N6OS/c1-15(2)33-9-10-34-24-19(26)11-16(12-21(24)33)23-20(27)14-30-25(32-23)31-22-4-3-18(13-29-22)35-17-5-7-28-8-6-17/h3-4,11-15,17,28H,5-10H2,1-2H3,(H,29,30,31,32)
InChIKeyCDMICVBUMFJQKJ-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.01
Rot. Bonds6

About 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 139409619) has the molecular formula C25H28F2N6OS and a molecular weight of 498.60 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine
PubChem CID139409619
Molecular FormulaC25H28F2N6OS
Molecular Weight498.60 g/mol
Exact Mass498.20
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(SC5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H28F2N6OS/c1-15(2)33-9-10-34-24-19(26)11-16(12-21(24)33)23-20(27)14-30-25(32-23)31-22-4-3-18(13-29-22)35-17-5-7-28-8-6-17/h3-4,11-15,17,28H,5-10H2,1-2H3,(H,29,30,31,32)
InChIKeyCDMICVBUMFJQKJ-UHFFFAOYSA-N
XLogP5.01
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine with MolForge

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Related Compounds

CID 139390026
CID 139390026
CID 139389968
CID 139389968
CID 139390020
CID 139390020
CID 139390037
CID 139390037
CID 139390044
CID 139390044
CID 139390050
CID 139390050
CID 139390054
CID 139390054
CID 139390056
CID 139390056
CID 139390059
CID 139390059
CID 139390076
CID 139390076
CID 139390102
CID 139390102
CID 139390147
CID 139390147

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine (CID 139409619) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(SC5CCNCC5)cn4)ncc3F)cc21.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is CDMICVBUMFJQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6OS/c1-15(2)33-9-10-34-24-19(26)11-16(12-21(24)33)23-20(27)14-30-25(32-23)31-22-4-3-18(13-29-22)35-17-5-7-28-8-6-17/h3-4,11-15,17,28H,5-10H2,1-2H3,(H,29,30,31,32).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 498.60 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 139409619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).