N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide

C24H26N8O2 — CID 91299904

IUPACN-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1
InChIInChI=1S/C24H26N8O2/c1-31(2)12-11-25-24(33)18-9-7-17(8-10-18)14-28-30-22-21-15-29-32(23(21)27-16-26-22)19-5-4-6-20(13-19)34-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,25,33)/b30-28+
InChIKeyGOMQLLCZNFSHNG-SJCQXOIGSA-N
MW458.53 g/mol
LogP3.40
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide

N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide (PubChem CID 91299904) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide
PubChem CID91299904
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1
InChIInChI=1S/C24H26N8O2/c1-31(2)12-11-25-24(33)18-9-7-17(8-10-18)14-28-30-22-21-15-29-32(23(21)27-16-26-22)19-5-4-6-20(13-19)34-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,25,33)/b30-28+
InChIKeyGOMQLLCZNFSHNG-SJCQXOIGSA-N
XLogP3.40
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide (CID 91299904) is N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide?
The InChIKey is GOMQLLCZNFSHNG-SJCQXOIGSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-31(2)12-11-25-24(33)18-9-7-17(8-10-18)14-28-30-22-21-15-29-32(23(21)27-16-26-22)19-5-4-6-20(13-19)34-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,25,33)/b30-28+.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide?
N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide has a molecular weight of 458.53 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzamide is sourced from PubChem (CID 91299904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).