N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine

C27H35N5O — CID 146510669

About N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine

N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine (PubChem CID 146510669) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine.

Molecular Properties

• Compound Name: N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine
• PubChem CID: 146510669
• Molecular Formula: C27H35N5O
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.28
• IUPAC Name: N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine
• SMILES: COc1ccc(C23CCC(CNc4cncc(-c5cnn(C(C)C)c5)n4)(CC2)CC3)cc1C
• InChI: InChI=1S/C27H35N5O/c1-19(2)32-17-21(14-30-32)23-15-28-16-25(31-23)29-18-26-7-10-27(11-8-26,12-9-26)22-5-6-24(33-4)20(3)13-22/h5-6,13-17,19H,7-12,18H2,1-4H3,(H,29,31)
• InChIKey: WMLDWBOOWIRHQK-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine?

The IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine (CID 146510669) is N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine.

What is the SMILES notation for N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine?

The canonical SMILES for N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine is COc1ccc(C23CCC(CNc4cncc(-c5cnn(C(C)C)c5)n4)(CC2)CC3)cc1C.

What is the InChIKey of N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine?

The InChIKey is WMLDWBOOWIRHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-19(2)32-17-21(14-30-32)23-15-28-16-25(31-23)29-18-26-7-10-27(11-8-26,12-9-26)22-5-6-24(33-4)20(3)13-22/h5-6,13-17,19H,7-12,18H2,1-4H3,(H,29,31).

What are the key properties of N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine?

N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine has a molecular weight of 445.61 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine is sourced from PubChem (CID 146510669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).