N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide

C28H29N7O2 — CID 122419249

About N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide

N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide (PubChem CID 122419249) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide
• PubChem CID: 122419249
• Molecular Formula: C28H29N7O2
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.24
• IUPAC Name: N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2ccc(C)c(C#Cc3nn(C4CCN(C)CC4)c4ncnc(N)c34)c2)c1
• InChI: InChI=1S/C28H29N7O2/c1-18-7-9-21(32-28(36)20-5-4-6-23(16-20)37-3)15-19(18)8-10-24-25-26(29)30-17-31-27(25)35(33-24)22-11-13-34(2)14-12-22/h4-7,9,15-17,22H,11-14H2,1-3H3,(H,32,36)(H2,29,30,31)
• InChIKey: XUDOMSPKUDUCHC-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide?

The IUPAC name of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide (CID 122419249) is N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide.

What is the SMILES notation for N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide?

The canonical SMILES for N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(C)c(C#Cc3nn(C4CCN(C)CC4)c4ncnc(N)c34)c2)c1.

What is the InChIKey of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide?

The InChIKey is XUDOMSPKUDUCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-18-7-9-21(32-28(36)20-5-4-6-23(16-20)37-3)15-19(18)8-10-24-25-26(29)30-17-31-27(25)35(33-24)22-11-13-34(2)14-12-22/h4-7,9,15-17,22H,11-14H2,1-3H3,(H,32,36)(H2,29,30,31).

What are the key properties of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide?

N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide has a molecular weight of 495.59 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 122419249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).