5-chloro-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

C25H27ClF2N6O — CID 139390260

IUPAC5-chloro-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)ncc3Cl)cc21
InChIInChI=1S/C25H27ClF2N6O/c1-15(2)34-9-10-35-24-20(28)11-16(12-22(24)34)23-18(26)14-30-25(32-23)31-17-3-4-21(19(27)13-17)33-7-5-29-6-8-33/h3-4,11-15,29H,5-10H2,1-2H3,(H,30,31,32)
InChIKeyGWEDWMIAAOCAQD-UHFFFAOYSA-N
MW500.98 g/mol
LogP4.84
Rot. Bonds5

About 5-chloro-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-chloro-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 139390260) has the molecular formula C25H27ClF2N6O and a molecular weight of 500.98 g/mol. Its IUPAC name is 5-chloro-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-chloro-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 CID139390260
Molecular FormulaC25H27ClF2N6O
Molecular Weight500.98 g/mol
Exact Mass500.19
IUPAC Name5-chloro-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)ncc3Cl)cc21
InChIInChI=1S/C25H27ClF2N6O/c1-15(2)34-9-10-35-24-20(28)11-16(12-22(24)34)23-18(26)14-30-25(32-23)31-17-3-4-21(19(27)13-17)33-7-5-29-6-8-33/h3-4,11-15,29H,5-10H2,1-2H3,(H,30,31,32)
InChIKeyGWEDWMIAAOCAQD-UHFFFAOYSA-N
XLogP4.84
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 54.84
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-chloro-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-chloro-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 139390260) is 5-chloro-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-chloro-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-chloro-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)ncc3Cl)cc21.
What is the InChIKey of 5-chloro-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 GWEDWMIAAOCAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N6O/c1-15(2)34-9-10-35-24-20(28)11-16(12-22(24)34)23-18(26)14-30-25(32-23)31-17-3-4-21(19(27)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-chloro-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-chloro-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 500.98 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-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 139390260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).