2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C17H14Cl2N6S — CID 72946513

About 2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 72946513) has the molecular formula C17H14Cl2N6S and a molecular weight of 405.31 g/mol. Its IUPAC name is 2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 72946513
• Molecular Formula: C17H14Cl2N6S
• Molecular Weight: 405.31 g/mol
• Exact Mass: 404.04
• IUPAC Name: 2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(NCc3c(Cl)cccc3Cl)nc3ccsc23)n[nH]1
• InChI: InChI=1S/C17H14Cl2N6S/c1-9-7-14(25-24-9)22-16-15-13(5-6-26-15)21-17(23-16)20-8-10-11(18)3-2-4-12(10)19/h2-7H,8H2,1H3,(H3,20,21,22,23,24,25)
• InChIKey: YFEKUNYEFKZDCQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.31
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 72946513) is 2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NCc3c(Cl)cccc3Cl)nc3ccsc23)n[nH]1.

What is the InChIKey of 2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is YFEKUNYEFKZDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6S/c1-9-7-14(25-24-9)22-16-15-13(5-6-26-15)21-17(23-16)20-8-10-11(18)3-2-4-12(10)19/h2-7H,8H2,1H3,(H3,20,21,22,23,24,25).

What are the key properties of 2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 405.31 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2,6-dichlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 72946513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).