6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C24H24Cl3N5O2 — CID 135754663

About 6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135754663) has the molecular formula C24H24Cl3N5O2 and a molecular weight of 520.85 g/mol. Its IUPAC name is 6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 135754663
• Molecular Formula: C24H24Cl3N5O2
• Molecular Weight: 520.85 g/mol
• Exact Mass: 519.10
• IUPAC Name: 6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(C(C)(C)N)c(O)c3)[nH]c(=O)c12
• InChI: InChI=1S/C24H24Cl3N5O2/c1-11(2)20-19-22(32(31-20)21-15(26)9-13(25)10-16(21)27)29-18(30-23(19)34)8-12-5-6-14(17(33)7-12)24(3,4)28/h5-7,9-11,33H,8,28H2,1-4H3,(H,29,30,34)
• InChIKey: GEDYHDSZZHWRDH-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 109.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.85
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135754663) is 6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(C(C)(C)N)c(O)c3)[nH]c(=O)c12.

What is the InChIKey of 6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is GEDYHDSZZHWRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl3N5O2/c1-11(2)20-19-22(32(31-20)21-15(26)9-13(25)10-16(21)27)29-18(30-23(19)34)8-12-5-6-14(17(33)7-12)24(3,4)28/h5-7,9-11,33H,8,28H2,1-4H3,(H,29,30,34).

What are the key properties of 6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 520.85 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135754663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).