N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine

C21H23N9 — CID 72636240

About N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine

N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine (PubChem CID 72636240) has the molecular formula C21H23N9 and a molecular weight of 401.48 g/mol. Its IUPAC name is N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine
• PubChem CID: 72636240
• Molecular Formula: C21H23N9
• Molecular Weight: 401.48 g/mol
• Exact Mass: 401.21
• IUPAC Name: N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine
• SMILES: CN(C)CCNc1ccc(C=NNc2ncnc3c2cnn3-c2ccccc2)cn1
• InChI: InChI=1S/C21H23N9/c1-29(2)11-10-22-19-9-8-16(12-23-19)13-26-28-20-18-14-27-30(21(18)25-15-24-20)17-6-4-3-5-7-17/h3-9,12-15H,10-11H2,1-2H3,(H,22,23)(H,24,25,28)
• InChIKey: MXIGAFKUDNRHHZ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 96.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.48
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine?

The IUPAC name of N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine (CID 72636240) is N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine.

What is the SMILES notation for N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine?

The canonical SMILES for N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine is CN(C)CCNc1ccc(C=NNc2ncnc3c2cnn3-c2ccccc2)cn1.

What is the InChIKey of N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine?

The InChIKey is MXIGAFKUDNRHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9/c1-29(2)11-10-22-19-9-8-16(12-23-19)13-26-28-20-18-14-27-30(21(18)25-15-24-20)17-6-4-3-5-7-17/h3-9,12-15H,10-11H2,1-2H3,(H,22,23)(H,24,25,28).

What are the key properties of N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine?

N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 401.48 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 72636240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).