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

C20H19F3N8O — CID 118143248

IUPACN-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(CCC(F)(F)F)CCO3)n1
InChIInChI=1S/C20H19F3N8O/c1-30-15(4-8-25-30)27-19-24-7-3-14(26-19)13-10-16-28-29-18-12(2-6-20(21,22)23)5-9-32-17(11-13)31(16)18/h3-4,7-8,10-12H,2,5-6,9H2,1H3,(H,24,26,27)
InChIKeyIZZPDFMHVSTMKH-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.87
Rot. Bonds5

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

N-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine (PubChem CID 118143248) has the molecular formula C20H19F3N8O and a molecular weight of 444.42 g/mol. Its IUPAC name is N-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
PubChem CID118143248
Molecular FormulaC20H19F3N8O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC NameN-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(CCC(F)(F)F)CCO3)n1
InChIInChI=1S/C20H19F3N8O/c1-30-15(4-8-25-30)27-19-24-7-3-14(26-19)13-10-16-28-29-18-12(2-6-20(21,22)23)5-9-32-17(11-13)31(16)18/h3-4,7-8,10-12H,2,5-6,9H2,1H3,(H,24,26,27)
InChIKeyIZZPDFMHVSTMKH-UHFFFAOYSA-N
XLogP3.87
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?
The IUPAC name of N-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine (CID 118143248) is N-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?
The canonical SMILES for N-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(CCC(F)(F)F)CCO3)n1.
What is the InChIKey of N-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?
The InChIKey is IZZPDFMHVSTMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O/c1-30-15(4-8-25-30)27-19-24-7-3-14(26-19)13-10-16-28-29-18-12(2-6-20(21,22)23)5-9-32-17(11-13)31(16)18/h3-4,7-8,10-12H,2,5-6,9H2,1H3,(H,24,26,27).
What are the key properties of N-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?
N-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine has a molecular weight of 444.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpyrazol-3-yl)-4-[12-(3,3,3-trifluoropropyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 118143248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).