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

C24H29ClN8O2 — CID 130235779

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

3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide (PubChem CID 130235779) has the molecular formula C24H29ClN8O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide
• PubChem CID: 130235779
• Molecular Formula: C24H29ClN8O2
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.21
• IUPAC Name: 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide
• SMILES: CCCCNC(=O)N1CC(c2c(C#N)c(Cl)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OC)C1
• InChI: InChI=1S/C24H29ClN8O2/c1-5-6-7-28-24(34)32-10-15(11-32)20-17(9-26)18(25)8-16(21(20)35-4)14(3)33-23-19(13(2)31-33)22(27)29-12-30-23/h8,12,14-15H,5-7,10-11H2,1-4H3,(H,28,34)(H2,27,29,30)
• InChIKey: CZSJWXRAFXUTKK-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide?

The IUPAC name of 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide (CID 130235779) is 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N-butylazetidine-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-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide?

The canonical SMILES for 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide is CCCCNC(=O)N1CC(c2c(C#N)c(Cl)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OC)C1.

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

The InChIKey is CZSJWXRAFXUTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O2/c1-5-6-7-28-24(34)32-10-15(11-32)20-17(9-26)18(25)8-16(21(20)35-4)14(3)33-23-19(13(2)31-33)22(27)29-12-30-23/h8,12,14-15H,5-7,10-11H2,1-4H3,(H,28,34)(H2,27,29,30).

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

3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide has a molecular weight of 497.00 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide is sourced from PubChem (CID 130235779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).