2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one

C26H25N7O2S — CID 58158178

About 2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one

2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 58158178) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 58158178
• Molecular Formula: C26H25N7O2S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.18
• IUPAC Name: 2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1csc2nc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12
• InChI: InChI=1S/C26H25N7O2S/c1-14(2)17-7-5-6-8-19(17)33-20(30-25-21(26(33)35)15(3)12-36-25)11-32-24-22(23(27)28-13-29-24)18(31-32)10-9-16(4)34/h5-8,12-14,16,34H,11H2,1-4H3,(H2,27,28,29)/t16-/m1/s1
• InChIKey: DHDFYYCYPQHGTB-MRXNPFEDSA-N
• XLogP: 3.38
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 58158178) is 2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12.

What is the InChIKey of 2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is DHDFYYCYPQHGTB-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-14(2)17-7-5-6-8-19(17)33-20(30-25-21(26(33)35)15(3)12-36-25)11-32-24-22(23(27)28-13-29-24)18(31-32)10-9-16(4)34/h5-8,12-14,16,34H,11H2,1-4H3,(H2,27,28,29)/t16-/m1/s1.

What are the key properties of 2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one?

2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 499.60 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58158178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).