4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C23H20N8O — CID 118146097

IUPAC4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccccc2)CO3)n1
InChIInChI=1S/C23H20N8O/c1-30-19(8-10-25-30)27-23-24-9-7-18(26-23)16-12-20-28-29-22-17(11-15-5-3-2-4-6-15)14-32-21(13-16)31(20)22/h2-10,12-13,17H,11,14H2,1H3,(H,24,26,27)
InChIKeyUMMWPQCPEZFOCL-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.38
Rot. Bonds5

About 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118146097) has the molecular formula C23H20N8O and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118146097
Molecular FormulaC23H20N8O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccccc2)CO3)n1
InChIInChI=1S/C23H20N8O/c1-30-19(8-10-25-30)27-23-24-9-7-18(26-23)16-12-20-28-29-22-17(11-15-5-3-2-4-6-15)14-32-21(13-16)31(20)22/h2-10,12-13,17H,11,14H2,1H3,(H,24,26,27)
InChIKeyUMMWPQCPEZFOCL-UHFFFAOYSA-N
XLogP3.38
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-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-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118146097) is 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccccc2)CO3)n1.
What is the InChIKey of 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is UMMWPQCPEZFOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O/c1-30-19(8-10-25-30)27-23-24-9-7-18(26-23)16-12-20-28-29-22-17(11-15-5-3-2-4-6-15)14-32-21(13-16)31(20)22/h2-10,12-13,17H,11,14H2,1H3,(H,24,26,27).
What are the key properties of 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 424.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118146097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).