1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione

C26H27N9O2 — CID 118482326

About 1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione

1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione (PubChem CID 118482326) has the molecular formula C26H27N9O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione
• PubChem CID: 118482326
• Molecular Formula: C26H27N9O2
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.23
• IUPAC Name: 1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione
• SMILES: Cc1cc(N)nc(C)c1CNc1ncnc2nn(Cc3ccc(Cn4ccc(=O)n(C)c4=O)cc3)cc12
• InChI: InChI=1S/C26H27N9O2/c1-16-10-22(27)31-17(2)20(16)11-28-24-21-14-35(32-25(21)30-15-29-24)13-19-6-4-18(5-7-19)12-34-9-8-23(36)33(3)26(34)37/h4-10,14-15H,11-13H2,1-3H3,(H2,27,31)(H,28,29,30,32)
• InChIKey: HLUBKHNWAMJRHI-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 138.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione (CID 118482326) is 1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione is Cc1cc(N)nc(C)c1CNc1ncnc2nn(Cc3ccc(Cn4ccc(=O)n(C)c4=O)cc3)cc12.

What is the InChIKey of 1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione?

The InChIKey is HLUBKHNWAMJRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O2/c1-16-10-22(27)31-17(2)20(16)11-28-24-21-14-35(32-25(21)30-15-29-24)13-19-6-4-18(5-7-19)12-34-9-8-23(36)33(3)26(34)37/h4-10,14-15H,11-13H2,1-3H3,(H2,27,31)(H,28,29,30,32).

What are the key properties of 1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione?

1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 497.56 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 118482326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).