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4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C25H23FN8O2 — CID 118146214

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCOc1ccc(CC2CCOc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)cc1F
InChIInChI=1S/C25H23FN8O2/c1-33-21(6-9-28-33)30-25-27-8-5-19(29-25)17-13-22-31-32-24-16(7-10-36-23(14-17)34(22)24)11-15-3-4-20(35-2)18(26)12-15/h3-6,8-9,12-14,16H,7,10-11H2,1-2H3,(H,27,29,30)
InChIKeyWXPNWZWZWVJSGF-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.92
Rot. Bonds6

About 4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118146214) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118146214
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCOc1ccc(CC2CCOc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)cc1F
InChIInChI=1S/C25H23FN8O2/c1-33-21(6-9-28-33)30-25-27-8-5-19(29-25)17-13-22-31-32-24-16(7-10-36-23(14-17)34(22)24)11-15-3-4-20(35-2)18(26)12-15/h3-6,8-9,12-14,16H,7,10-11H2,1-2H3,(H,27,29,30)
InChIKeyWXPNWZWZWVJSGF-UHFFFAOYSA-N
XLogP3.92
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118146214) is 4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is COc1ccc(CC2CCOc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)cc1F.
What is the InChIKey of 4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is WXPNWZWZWVJSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-33-21(6-9-28-33)30-25-27-8-5-19(29-25)17-13-22-31-32-24-16(7-10-36-23(14-17)34(22)24)11-15-3-4-20(35-2)18(26)12-15/h3-6,8-9,12-14,16H,7,10-11H2,1-2H3,(H,27,29,30).
What are the key properties of 4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 486.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118146214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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