N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine

C20H23N9S — CID 170724938

About N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 170724938) has the molecular formula C20H23N9S and a molecular weight of 421.53 g/mol. Its IUPAC name is N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
• PubChem CID: 170724938
• Molecular Formula: C20H23N9S
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.18
• IUPAC Name: N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
• SMILES: Cc1[nH]nc2nc(-c3ccc(NSc4ncccn4)cc3)nc(NCCN(C)C)c12
• InChI: InChI=1S/C20H23N9S/c1-13-16-18(21-11-12-29(2)3)24-17(25-19(16)27-26-13)14-5-7-15(8-6-14)28-30-20-22-9-4-10-23-20/h4-10,28H,11-12H2,1-3H3,(H2,21,24,25,26,27)
• InChIKey: CZHPDYMDKVQOKW-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine?

The IUPAC name of N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine (CID 170724938) is N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine.

What is the SMILES notation for N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine?

The canonical SMILES for N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine is Cc1[nH]nc2nc(-c3ccc(NSc4ncccn4)cc3)nc(NCCN(C)C)c12.

What is the InChIKey of N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine?

The InChIKey is CZHPDYMDKVQOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9S/c1-13-16-18(21-11-12-29(2)3)24-17(25-19(16)27-26-13)14-5-7-15(8-6-14)28-30-20-22-9-4-10-23-20/h4-10,28H,11-12H2,1-3H3,(H2,21,24,25,26,27).

What are the key properties of N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine?

N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 421.53 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 170724938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).