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

C24H27F2N7O — CID 139390048

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(4-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc(N5CCNCC5)ccn4)ncc3F)cc21
InChIInChI=1S/C24H27F2N7O/c1-15(2)33-9-10-34-23-18(25)11-16(12-20(23)33)22-19(26)14-29-24(31-22)30-21-13-17(3-4-28-21)32-7-5-27-6-8-32/h3-4,11-15,27H,5-10H2,1-2H3,(H,28,29,30,31)
InChIKeyMZTGBQGILMNMQM-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.58
Rot. Bonds5

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

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(4-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 139390048) has the molecular formula C24H27F2N7O and a molecular weight of 467.52 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(4-piperazin-1-yl-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-(4-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
PubChem CID139390048
Molecular FormulaC24H27F2N7O
Molecular Weight467.52 g/mol
Exact Mass467.22
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(4-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc(N5CCNCC5)ccn4)ncc3F)cc21
InChIInChI=1S/C24H27F2N7O/c1-15(2)33-9-10-34-23-18(25)11-16(12-20(23)33)22-19(26)14-29-24(31-22)30-21-13-17(3-4-28-21)32-7-5-27-6-8-32/h3-4,11-15,27H,5-10H2,1-2H3,(H,28,29,30,31)
InChIKeyMZTGBQGILMNMQM-UHFFFAOYSA-N
XLogP3.58
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.58
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-(4-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine with MolForge

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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-(4-piperazin-1-yl-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-(4-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 139390048) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(4-piperazin-1-yl-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-(4-piperazin-1-yl-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-(4-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc(N5CCNCC5)ccn4)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-(4-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is MZTGBQGILMNMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O/c1-15(2)33-9-10-34-23-18(25)11-16(12-20(23)33)22-19(26)14-29-24(31-22)30-21-13-17(3-4-28-21)32-7-5-27-6-8-32/h3-4,11-15,27H,5-10H2,1-2H3,(H,28,29,30,31).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(4-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(4-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 467.52 g/mol, XLogP of 3.58, 5 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-(4-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 139390048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).