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

C25H27F3N6O — CID 139390044

IUPAC5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C25H27F3N6O/c1-15(2)34-9-10-35-24-19(27)11-16(12-22(24)34)23-20(28)14-30-25(32-23)31-17-3-4-21(18(26)13-17)33-7-5-29-6-8-33/h3-4,11-15,29H,5-10H2,1-2H3,(H,30,31,32)
InChIKeyFLCBSMQHFJNBOM-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.32
Rot. Bonds5

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

5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139390044) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
PubChem CID139390044
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C25H27F3N6O/c1-15(2)34-9-10-35-24-19(27)11-16(12-22(24)34)23-20(28)14-30-25(32-23)31-17-3-4-21(18(26)13-17)33-7-5-29-6-8-33/h3-4,11-15,29H,5-10H2,1-2H3,(H,30,31,32)
InChIKeyFLCBSMQHFJNBOM-UHFFFAOYSA-N
XLogP4.32
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139390044) is 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ncc3F)cc21.
What is the InChIKey of 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The InChIKey is FLCBSMQHFJNBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-15(2)34-9-10-35-24-19(27)11-16(12-22(24)34)23-20(28)14-30-25(32-23)31-17-3-4-21(18(26)13-17)33-7-5-29-6-8-33/h3-4,11-15,29H,5-10H2,1-2H3,(H,30,31,32).
What are the key properties of 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 484.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 139390044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).