1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine

C20H28N8O — CID 111589348

IUPAC1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESC/N=C(/NCCNc1ncnc2c1cnn2C)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C20H28N8O/c1-14-5-6-15(11-17(14)29-4)7-8-23-20(21-2)24-10-9-22-18-16-12-27-28(3)19(16)26-13-25-18/h5-6,11-13H,7-10H2,1-4H3,(H2,21,23,24)(H,22,25,26)
InChIKeyQRMLAKBKIXOEMU-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.50
Rot. Bonds8

About 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (PubChem CID 111589348) has the molecular formula C20H28N8O and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
PubChem CID111589348
Molecular FormulaC20H28N8O
Molecular Weight396.50 g/mol
Exact Mass396.24
IUPAC Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESC/N=C(/NCCNc1ncnc2c1cnn2C)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C20H28N8O/c1-14-5-6-15(11-17(14)29-4)7-8-23-20(21-2)24-10-9-22-18-16-12-27-28(3)19(16)26-13-25-18/h5-6,11-13H,7-10H2,1-4H3,(H2,21,23,24)(H,22,25,26)
InChIKeyQRMLAKBKIXOEMU-UHFFFAOYSA-N
XLogP1.50
TPSA101.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (CID 111589348) is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is C/N=C(/NCCNc1ncnc2c1cnn2C)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The InChIKey is QRMLAKBKIXOEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O/c1-14-5-6-15(11-17(14)29-4)7-8-23-20(21-2)24-10-9-22-18-16-12-27-28(3)19(16)26-13-25-18/h5-6,11-13H,7-10H2,1-4H3,(H2,21,23,24)(H,22,25,26).
What are the key properties of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine has a molecular weight of 396.50 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111589348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).