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

C25H25N9 — CID 118146100

IUPAC4-(5-benzyl-7-ethyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCCN1CC(Cc2ccccc2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23
InChIInChI=1S/C25H25N9/c1-3-33-16-19(13-17-7-5-4-6-8-17)24-31-30-22-14-18(15-23(33)34(22)24)20-9-11-26-25(28-20)29-21-10-12-27-32(21)2/h4-12,14-15,19H,3,13,16H2,1-2H3,(H,26,28,29)
InChIKeyAJHZVRDFBUABNE-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.83
Rot. Bonds6

About 4-(5-benzyl-7-ethyl-2,3,7,12-tetrazatricyclo[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-ethyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118146100) has the molecular formula C25H25N9 and a molecular weight of 451.54 g/mol. Its IUPAC name is 4-(5-benzyl-7-ethyl-2,3,7,12-tetrazatricyclo[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-ethyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118146100
Molecular FormulaC25H25N9
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name4-(5-benzyl-7-ethyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCCN1CC(Cc2ccccc2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23
InChIInChI=1S/C25H25N9/c1-3-33-16-19(13-17-7-5-4-6-8-17)24-31-30-22-14-18(15-23(33)34(22)24)20-9-11-26-25(28-20)29-21-10-12-27-32(21)2/h4-12,14-15,19H,3,13,16H2,1-2H3,(H,26,28,29)
InChIKeyAJHZVRDFBUABNE-UHFFFAOYSA-N
XLogP3.83
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(5-benzyl-7-ethyl-2,3,7,12-tetrazatricyclo[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-ethyl-2,3,7,12-tetrazatricyclo[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-ethyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118146100) is 4-(5-benzyl-7-ethyl-2,3,7,12-tetrazatricyclo[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-ethyl-2,3,7,12-tetrazatricyclo[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-ethyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is CCN1CC(Cc2ccccc2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23.
What is the InChIKey of 4-(5-benzyl-7-ethyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is AJHZVRDFBUABNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9/c1-3-33-16-19(13-17-7-5-4-6-8-17)24-31-30-22-14-18(15-23(33)34(22)24)20-9-11-26-25(28-20)29-21-10-12-27-32(21)2/h4-12,14-15,19H,3,13,16H2,1-2H3,(H,26,28,29).
What are the key properties of 4-(5-benzyl-7-ethyl-2,3,7,12-tetrazatricyclo[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-ethyl-2,3,7,12-tetrazatricyclo[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 451.54 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-7-ethyl-2,3,7,12-tetrazatricyclo[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 118146100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).