4-[12-[(4-fluorophenyl)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

C24H21FN8O — CID 118146078

IUPAC4-[12-[(4-fluorophenyl)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
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccc(F)cc2)CCO3)n1
InChIInChI=1S/C24H21FN8O/c1-32-20(7-10-27-32)29-24-26-9-6-19(28-24)17-13-21-30-31-23-16(8-11-34-22(14-17)33(21)23)12-15-2-4-18(25)5-3-15/h2-7,9-10,13-14,16H,8,11-12H2,1H3,(H,26,28,29)
InChIKeyVJJWYAULXXNGLG-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.91
Rot. Bonds5

About 4-[12-[(4-fluorophenyl)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-[(4-fluorophenyl)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 118146078) has the molecular formula C24H21FN8O and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-[12-[(4-fluorophenyl)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-[(4-fluorophenyl)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 CID118146078
Molecular FormulaC24H21FN8O
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name4-[12-[(4-fluorophenyl)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
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccc(F)cc2)CCO3)n1
InChIInChI=1S/C24H21FN8O/c1-32-20(7-10-27-32)29-24-26-9-6-19(28-24)17-13-21-30-31-23-16(8-11-34-22(14-17)33(21)23)12-15-2-4-18(25)5-3-15/h2-7,9-10,13-14,16H,8,11-12H2,1H3,(H,26,28,29)
InChIKeyVJJWYAULXXNGLG-UHFFFAOYSA-N
XLogP3.91
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[12-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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 118146078) is 4-[12-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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 Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccc(F)cc2)CCO3)n1.
What is the InChIKey of 4-[12-[(4-fluorophenyl)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 VJJWYAULXXNGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O/c1-32-20(7-10-27-32)29-24-26-9-6-19(28-24)17-13-21-30-31-23-16(8-11-34-22(14-17)33(21)23)12-15-2-4-18(25)5-3-15/h2-7,9-10,13-14,16H,8,11-12H2,1H3,(H,26,28,29).
What are the key properties of 4-[12-[(4-fluorophenyl)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-[(4-fluorophenyl)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 456.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[(4-fluorophenyl)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 118146078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).