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

C22H20F2N6O — CID 139410053

IUPACN-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5[nH]ncc5c4)ncc3F)cc21
InChIInChI=1S/C22H20F2N6O/c1-12(2)30-5-6-31-21-16(23)8-13(9-19(21)30)20-17(24)11-25-22(28-20)27-15-3-4-18-14(7-15)10-26-29-18/h3-4,7-12H,5-6H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyVCMFQTXSXNYMTI-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.65
Rot. Bonds4

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

N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine (PubChem CID 139410053) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine
PubChem CID139410053
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC NameN-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5[nH]ncc5c4)ncc3F)cc21
InChIInChI=1S/C22H20F2N6O/c1-12(2)30-5-6-31-21-16(23)8-13(9-19(21)30)20-17(24)11-25-22(28-20)27-15-3-4-18-14(7-15)10-26-29-18/h3-4,7-12H,5-6H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyVCMFQTXSXNYMTI-UHFFFAOYSA-N
XLogP4.65
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine?
The IUPAC name of N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine (CID 139410053) is N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5[nH]ncc5c4)ncc3F)cc21.
What is the InChIKey of N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine?
The InChIKey is VCMFQTXSXNYMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O/c1-12(2)30-5-6-31-21-16(23)8-13(9-19(21)30)20-17(24)11-25-22(28-20)27-15-3-4-18-14(7-15)10-26-29-18/h3-4,7-12H,5-6H2,1-2H3,(H,26,29)(H,25,27,28).
What are the key properties of N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine?
N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine has a molecular weight of 422.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine is sourced from PubChem (CID 139410053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).