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

IUPACN-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine
SMILESCOc1ccc(C23CCC(CNc4cncc(-c5cnn(C(C)C)c5)n4)(CC2)CC3)cc1C
InChIInChI=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)
InChIKeyWMLDWBOOWIRHQK-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.94
Rot. Bonds7

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 NameN-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine
PubChem CID146510669
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC NameN-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine
SMILESCOc1ccc(C23CCC(CNc4cncc(-c5cnn(C(C)C)c5)n4)(CC2)CC3)cc1C
InChIInChI=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)
InChIKeyWMLDWBOOWIRHQK-UHFFFAOYSA-N
XLogP5.94
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).