4-[12-(3,4-difluorophenoxy)-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

C23H18F2N8O2 — CID 118146250

IUPAC4-[12-(3,4-difluorophenoxy)-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)c(F)c2)CCO3)n1
InChIInChI=1S/C23H18F2N8O2/c1-32-19(5-8-27-32)29-23-26-7-4-17(28-23)13-10-20-30-31-22-18(6-9-34-21(11-13)33(20)22)35-14-2-3-15(24)16(25)12-14/h2-5,7-8,10-12,18H,6,9H2,1H3,(H,26,28,29)
InChIKeyOBYRTZDXYUNRII-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.84
Rot. Bonds5

About 4-[12-(3,4-difluorophenoxy)-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-(3,4-difluorophenoxy)-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 118146250) has the molecular formula C23H18F2N8O2 and a molecular weight of 476.45 g/mol. Its IUPAC name is 4-[12-(3,4-difluorophenoxy)-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-(3,4-difluorophenoxy)-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 CID118146250
Molecular FormulaC23H18F2N8O2
Molecular Weight476.45 g/mol
Exact Mass476.15
IUPAC Name4-[12-(3,4-difluorophenoxy)-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)c(F)c2)CCO3)n1
InChIInChI=1S/C23H18F2N8O2/c1-32-19(5-8-27-32)29-23-26-7-4-17(28-23)13-10-20-30-31-22-18(6-9-34-21(11-13)33(20)22)35-14-2-3-15(24)16(25)12-14/h2-5,7-8,10-12,18H,6,9H2,1H3,(H,26,28,29)
InChIKeyOBYRTZDXYUNRII-UHFFFAOYSA-N
XLogP3.84
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[12-(3,4-difluorophenoxy)-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-(3,4-difluorophenoxy)-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-(3,4-difluorophenoxy)-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 118146250) is 4-[12-(3,4-difluorophenoxy)-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-(3,4-difluorophenoxy)-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-(3,4-difluorophenoxy)-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)c(F)c2)CCO3)n1.
What is the InChIKey of 4-[12-(3,4-difluorophenoxy)-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 OBYRTZDXYUNRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N8O2/c1-32-19(5-8-27-32)29-23-26-7-4-17(28-23)13-10-20-30-31-22-18(6-9-34-21(11-13)33(20)22)35-14-2-3-15(24)16(25)12-14/h2-5,7-8,10-12,18H,6,9H2,1H3,(H,26,28,29).
What are the key properties of 4-[12-(3,4-difluorophenoxy)-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-(3,4-difluorophenoxy)-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 476.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(3,4-difluorophenoxy)-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 118146250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).