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

C25H29F2N7O3S — CID 139390165

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(S(C)(=O)=O)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H29F2N7O3S/c1-16(2)34-10-11-37-24-19(26)12-17(13-21(24)34)23-20(27)15-29-25(31-23)30-22-5-4-18(14-28-22)32-6-8-33(9-7-32)38(3,35)36/h4-5,12-16H,6-11H2,1-3H3,(H,28,29,30,31)
InChIKeyQEWWUAMTZILAEN-UHFFFAOYSA-N
MW545.62 g/mol
LogP3.25
Rot. Bonds6

About 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methylsulfonylpiperazin-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-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 139390165) has the molecular formula C25H29F2N7O3S and a molecular weight of 545.62 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-(4-methylsulfonylpiperazin-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-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID139390165
Molecular FormulaC25H29F2N7O3S
Molecular Weight545.62 g/mol
Exact Mass545.20
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(S(C)(=O)=O)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H29F2N7O3S/c1-16(2)34-10-11-37-24-19(26)12-17(13-21(24)34)23-20(27)15-29-25(31-23)30-22-5-4-18(14-28-22)32-6-8-33(9-7-32)38(3,35)36/h4-5,12-16H,6-11H2,1-3H3,(H,28,29,30,31)
InChIKeyQEWWUAMTZILAEN-UHFFFAOYSA-N
XLogP3.25
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methylsulfonylpiperazin-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-[5-(4-methylsulfonylpiperazin-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-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (CID 139390165) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methylsulfonylpiperazin-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-[5-(4-methylsulfonylpiperazin-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-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(S(C)(=O)=O)CC5)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-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is QEWWUAMTZILAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O3S/c1-16(2)34-10-11-37-24-19(26)12-17(13-21(24)34)23-20(27)15-29-25(31-23)30-22-5-4-18(14-28-22)32-6-8-33(9-7-32)38(3,35)36/h4-5,12-16H,6-11H2,1-3H3,(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-[5-(4-methylsulfonylpiperazin-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-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 545.62 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 139390165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).