ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine

C26H38IN6OP — CID 153348473

IUPACethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine
SMILESCC.COc1cc(-c2cnn(PI)c2)ccc1-c1cnc(N(C)C2CC(C)(C)NC(C)(C)C2)cn1
InChIInChI=1S/C24H32IN6OP.C2H6/c1-23(2)10-18(11-24(3,4)29-23)30(5)22-14-26-20(13-27-22)19-8-7-16(9-21(19)32-6)17-12-28-31(15-17)33-25;1-2/h7-9,12-15,18,29,33H,10-11H2,1-6H3;1-2H3
InChIKeyDFBGMWMXLFHZHZ-UHFFFAOYSA-N
MW608.51 g/mol
LogP6.58
Rot. Bonds6

About ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine

ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine (PubChem CID 153348473) has the molecular formula C26H38IN6OP and a molecular weight of 608.51 g/mol. Its IUPAC name is ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine.

Molecular Properties

Compound Nameethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine
PubChem CID153348473
Molecular FormulaC26H38IN6OP
Molecular Weight608.51 g/mol
Exact Mass608.19
IUPAC Nameethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine
SMILESCC.COc1cc(-c2cnn(PI)c2)ccc1-c1cnc(N(C)C2CC(C)(C)NC(C)(C)C2)cn1
InChIInChI=1S/C24H32IN6OP.C2H6/c1-23(2)10-18(11-24(3,4)29-23)30(5)22-14-26-20(13-27-22)19-8-7-16(9-21(19)32-6)17-12-28-31(15-17)33-25;1-2/h7-9,12-15,18,29,33H,10-11H2,1-6H3;1-2H3
InChIKeyDFBGMWMXLFHZHZ-UHFFFAOYSA-N
XLogP6.58
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine?
The IUPAC name of ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine (CID 153348473) is ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine.
What is the SMILES notation for ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine?
The canonical SMILES for ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine is CC.COc1cc(-c2cnn(PI)c2)ccc1-c1cnc(N(C)C2CC(C)(C)NC(C)(C)C2)cn1.
What is the InChIKey of ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine?
The InChIKey is DFBGMWMXLFHZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32IN6OP.C2H6/c1-23(2)10-18(11-24(3,4)29-23)30(5)22-14-26-20(13-27-22)19-8-7-16(9-21(19)32-6)17-12-28-31(15-17)33-25;1-2/h7-9,12-15,18,29,33H,10-11H2,1-6H3;1-2H3.
What are the key properties of ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine?
ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine has a molecular weight of 608.51 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[4-(1-iodophosphanylpyrazol-4-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine is sourced from PubChem (CID 153348473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).