3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide

C22H25ClN8O2 — CID 123503444

About 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide

3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide (PubChem CID 123503444) has the molecular formula C22H25ClN8O2 and a molecular weight of 468.95 g/mol. Its IUPAC name is 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide
• PubChem CID: 123503444
• Molecular Formula: C22H25ClN8O2
• Molecular Weight: 468.95 g/mol
• Exact Mass: 468.18
• IUPAC Name: 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide
• SMILES: [C-]#[N+]c1c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c(OC)c1C1CN(C(=O)N(C)C)C1
• InChI: InChI=1S/C22H25ClN8O2/c1-11-16-20(24)26-10-27-21(16)31(28-11)12(2)14-7-15(23)18(25-3)17(19(14)33-6)13-8-30(9-13)22(32)29(4)5/h7,10,12-13H,8-9H2,1-2,4-6H3,(H2,24,26,27)
• InChIKey: URMVYIHVFPITJT-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 106.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.95
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide (CID 123503444) is 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide.

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

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

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

The InChIKey is URMVYIHVFPITJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O2/c1-11-16-20(24)26-10-27-21(16)31(28-11)12(2)14-7-15(23)18(25-3)17(19(14)33-6)13-8-30(9-13)22(32)29(4)5/h7,10,12-13H,8-9H2,1-2,4-6H3,(H2,24,26,27).

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

3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide has a molecular weight of 468.95 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide is sourced from PubChem (CID 123503444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).