methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate

C20H21ClN6O2 — CID 91467398

About methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate

methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate (PubChem CID 91467398) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
• PubChem CID: 91467398
• Molecular Formula: C20H21ClN6O2
• Molecular Weight: 412.88 g/mol
• Exact Mass: 412.14
• IUPAC Name: methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
• SMILES: COC(=O)C=Cc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12
• InChI: InChI=1S/C20H21ClN6O2/c1-13-3-4-14(21)11-16(13)26-7-9-27(10-8-26)20-18-15(5-6-17(28)29-2)24-25-19(18)22-12-23-20/h3-6,11-12H,7-10H2,1-2H3,(H,22,23,24,25)
• InChIKey: BMUJTWYRHBCTOP-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.88
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?

The IUPAC name of methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate (CID 91467398) is methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate.

What is the SMILES notation for methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?

The canonical SMILES for methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate is COC(=O)C=Cc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12.

What is the InChIKey of methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?

The InChIKey is BMUJTWYRHBCTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-13-3-4-14(21)11-16(13)26-7-9-27(10-8-26)20-18-15(5-6-17(28)29-2)24-25-19(18)22-12-23-20/h3-6,11-12H,7-10H2,1-2H3,(H,22,23,24,25).

What are the key properties of methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?

methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 412.88 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 91467398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).