4-[12-(4-fluorophenoxy)-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

C23H19FN8O2 — CID 118143148

IUPAC4-[12-(4-fluorophenoxy)-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(Oc2ccc(F)cc2)CCO3)n1
InChIInChI=1S/C23H19FN8O2/c1-31-19(7-10-26-31)28-23-25-9-6-17(27-23)14-12-20-29-30-22-18(8-11-33-21(13-14)32(20)22)34-16-4-2-15(24)3-5-16/h2-7,9-10,12-13,18H,8,11H2,1H3,(H,25,27,28)
InChIKeyCTWHMTCAEZFXMK-UHFFFAOYSA-N
MW458.46 g/mol
LogP3.71
Rot. Bonds5

About 4-[12-(4-fluorophenoxy)-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-fluorophenoxy)-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 118143148) has the molecular formula C23H19FN8O2 and a molecular weight of 458.46 g/mol. Its IUPAC name is 4-[12-(4-fluorophenoxy)-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-fluorophenoxy)-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 CID118143148
Molecular FormulaC23H19FN8O2
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name4-[12-(4-fluorophenoxy)-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(Oc2ccc(F)cc2)CCO3)n1
InChIInChI=1S/C23H19FN8O2/c1-31-19(7-10-26-31)28-23-25-9-6-17(27-23)14-12-20-29-30-22-18(8-11-33-21(13-14)32(20)22)34-16-4-2-15(24)3-5-16/h2-7,9-10,12-13,18H,8,11H2,1H3,(H,25,27,28)
InChIKeyCTWHMTCAEZFXMK-UHFFFAOYSA-N
XLogP3.71
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[12-(4-fluorophenoxy)-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-fluorophenoxy)-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-fluorophenoxy)-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 118143148) is 4-[12-(4-fluorophenoxy)-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-fluorophenoxy)-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-fluorophenoxy)-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(Oc2ccc(F)cc2)CCO3)n1.
What is the InChIKey of 4-[12-(4-fluorophenoxy)-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 CTWHMTCAEZFXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8O2/c1-31-19(7-10-26-31)28-23-25-9-6-17(27-23)14-12-20-29-30-22-18(8-11-33-21(13-14)32(20)22)34-16-4-2-15(24)3-5-16/h2-7,9-10,12-13,18H,8,11H2,1H3,(H,25,27,28).
What are the key properties of 4-[12-(4-fluorophenoxy)-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-fluorophenoxy)-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 458.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-fluorophenoxy)-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 118143148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).