3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol

C23H28ClN7O2 — CID 123229423

About 3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol

3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol (PubChem CID 123229423) has the molecular formula C23H28ClN7O2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol.

Molecular Properties

• Compound Name: 3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol
• PubChem CID: 123229423
• Molecular Formula: C23H28ClN7O2
• Molecular Weight: 469.98 g/mol
• Exact Mass: 469.20
• IUPAC Name: 3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol
• SMILES: [C-]#[N+]c1c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c(OC)c1C1CN(C(C)C(C)O)C1
• InChI: InChI=1S/C23H28ClN7O2/c1-11-18-22(25)27-10-28-23(18)31(29-11)13(3)16-7-17(24)20(26-5)19(21(16)33-6)15-8-30(9-15)12(2)14(4)32/h7,10,12-15,32H,8-9H2,1-4,6H3,(H2,25,27,28)
• InChIKey: QYIPQBAOROBZGX-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 106.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.98
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol?

The IUPAC name of 3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol (CID 123229423) is 3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol.

What is the SMILES notation for 3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol?

The canonical SMILES for 3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol is [C-]#[N+]c1c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c(OC)c1C1CN(C(C)C(C)O)C1.

What is the InChIKey of 3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol?

The InChIKey is QYIPQBAOROBZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O2/c1-11-18-22(25)27-10-28-23(18)31(29-11)13(3)16-7-17(24)20(26-5)19(21(16)33-6)15-8-30(9-15)12(2)14(4)32/h7,10,12-15,32H,8-9H2,1-4,6H3,(H2,25,27,28).

What are the key properties of 3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol?

3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol has a molecular weight of 469.98 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol is sourced from PubChem (CID 123229423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).