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

C25H26F4N6O — CID 139390155

IUPACN-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-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)c4F)ncc3F)cc21
InChIInChI=1S/C25H26F4N6O/c1-14(2)35-9-10-36-24-16(26)11-15(12-20(24)35)23-17(27)13-31-25(33-23)32-18-3-4-19(22(29)21(18)28)34-7-5-30-6-8-34/h3-4,11-14,30H,5-10H2,1-2H3,(H,31,32,33)
InChIKeyMIZFTGLHDNPPOW-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.46
Rot. Bonds5

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

N-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139390155) has the molecular formula C25H26F4N6O and a molecular weight of 502.52 g/mol. Its IUPAC name is N-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
PubChem CID139390155
Molecular FormulaC25H26F4N6O
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC NameN-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-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)c4F)ncc3F)cc21
InChIInChI=1S/C25H26F4N6O/c1-14(2)35-9-10-36-24-16(26)11-15(12-20(24)35)23-17(27)13-31-25(33-23)32-18-3-4-19(22(29)21(18)28)34-7-5-30-6-8-34/h3-4,11-14,30H,5-10H2,1-2H3,(H,31,32,33)
InChIKeyMIZFTGLHDNPPOW-UHFFFAOYSA-N
XLogP4.46
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The IUPAC name of N-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139390155) is N-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The canonical SMILES for N-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-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)c4F)ncc3F)cc21.
What is the InChIKey of N-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The InChIKey is MIZFTGLHDNPPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O/c1-14(2)35-9-10-36-24-16(26)11-15(12-20(24)35)23-17(27)13-31-25(33-23)32-18-3-4-19(22(29)21(18)28)34-7-5-30-6-8-34/h3-4,11-14,30H,5-10H2,1-2H3,(H,31,32,33).
What are the key properties of N-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
N-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 502.52 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 139390155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).