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

C20H21F2N7O — CID 139410032

IUPACN-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5n(n4)CNC5)ncc3F)cc21
InChIInChI=1S/C20H21F2N7O/c1-11(2)28-3-4-30-19-14(21)5-12(6-16(19)28)18-15(22)9-24-20(26-18)25-17-7-13-8-23-10-29(13)27-17/h5-7,9,11,23H,3-4,8,10H2,1-2H3,(H,24,25,26,27)
InChIKeyCWNUPRGZZJNILP-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.03
Rot. Bonds4

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

N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine (PubChem CID 139410032) has the molecular formula C20H21F2N7O and a molecular weight of 413.43 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]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-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]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine
PubChem CID139410032
Molecular FormulaC20H21F2N7O
Molecular Weight413.43 g/mol
Exact Mass413.18
IUPAC NameN-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5n(n4)CNC5)ncc3F)cc21
InChIInChI=1S/C20H21F2N7O/c1-11(2)28-3-4-30-19-14(21)5-12(6-16(19)28)18-15(22)9-24-20(26-18)25-17-7-13-8-23-10-29(13)27-17/h5-7,9,11,23H,3-4,8,10H2,1-2H3,(H,24,25,26,27)
InChIKeyCWNUPRGZZJNILP-UHFFFAOYSA-N
XLogP3.03
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine with MolForge

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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]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-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]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine (CID 139410032) is N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-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]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-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]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5n(n4)CNC5)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]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine?
The InChIKey is CWNUPRGZZJNILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O/c1-11(2)28-3-4-30-19-14(21)5-12(6-16(19)28)18-15(22)9-24-20(26-18)25-17-7-13-8-23-10-29(13)27-17/h5-7,9,11,23H,3-4,8,10H2,1-2H3,(H,24,25,26,27).
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]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine?
N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine has a molecular weight of 413.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine is sourced from PubChem (CID 139410032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).