4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine

C23H25F2N7O — CID 91338343

IUPAC4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(-n2ncc(C=CCN3CCN4c5cc(F)cc(F)c5OCC4C3)c2C)nc(N)n1
InChIInChI=1S/C23H25F2N7O/c1-14-8-21(29-23(26)28-14)32-15(2)16(11-27-32)4-3-5-30-6-7-31-18(12-30)13-33-22-19(25)9-17(24)10-20(22)31/h3-4,8-11,18H,5-7,12-13H2,1-2H3,(H2,26,28,29)
InChIKeyHIVYNQLPWWQRLW-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.74
Rot. Bonds4

About 4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine

4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine (PubChem CID 91338343) has the molecular formula C23H25F2N7O and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine
PubChem CID91338343
Molecular FormulaC23H25F2N7O
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(-n2ncc(C=CCN3CCN4c5cc(F)cc(F)c5OCC4C3)c2C)nc(N)n1
InChIInChI=1S/C23H25F2N7O/c1-14-8-21(29-23(26)28-14)32-15(2)16(11-27-32)4-3-5-30-6-7-31-18(12-30)13-33-22-19(25)9-17(24)10-20(22)31/h3-4,8-11,18H,5-7,12-13H2,1-2H3,(H2,26,28,29)
InChIKeyHIVYNQLPWWQRLW-UHFFFAOYSA-N
XLogP2.74
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine (CID 91338343) is 4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine is Cc1cc(-n2ncc(C=CCN3CCN4c5cc(F)cc(F)c5OCC4C3)c2C)nc(N)n1.
What is the InChIKey of 4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine?
The InChIKey is HIVYNQLPWWQRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O/c1-14-8-21(29-23(26)28-14)32-15(2)16(11-27-32)4-3-5-30-6-7-31-18(12-30)13-33-22-19(25)9-17(24)10-20(22)31/h3-4,8-11,18H,5-7,12-13H2,1-2H3,(H2,26,28,29).
What are the key properties of 4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine?
4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine has a molecular weight of 453.50 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 91338343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).