N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide

C27H24ClN7O4 — CID 170928588

About N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide

N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide (PubChem CID 170928588) has the molecular formula C27H24ClN7O4 and a molecular weight of 545.99 g/mol. Its IUPAC name is N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide
• PubChem CID: 170928588
• Molecular Formula: C27H24ClN7O4
• Molecular Weight: 545.99 g/mol
• Exact Mass: 545.16
• IUPAC Name: N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4Cl)c4c3OCO4)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H24ClN7O4/c1-2-20(36)34-11-5-6-15(12-34)35-26-21(25(29)30-13-31-26)22(33-35)17-9-10-19(24-23(17)38-14-39-24)32-27(37)16-7-3-4-8-18(16)28/h2-4,7-10,13,15H,1,5-6,11-12,14H2,(H,32,37)(H2,29,30,31)/t15-/m1/s1
• InChIKey: GBLLGOJWPPULFE-OAHLLOKOSA-N
• XLogP: 4.06
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.99
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide?

The IUPAC name of N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide (CID 170928588) is N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide.

What is the SMILES notation for N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide?

The canonical SMILES for N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4Cl)c4c3OCO4)c3c(N)ncnc32)C1.

What is the InChIKey of N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide?

The InChIKey is GBLLGOJWPPULFE-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H24ClN7O4/c1-2-20(36)34-11-5-6-15(12-34)35-26-21(25(29)30-13-31-26)22(33-35)17-9-10-19(24-23(17)38-14-39-24)32-27(37)16-7-3-4-8-18(16)28/h2-4,7-10,13,15H,1,5-6,11-12,14H2,(H,32,37)(H2,29,30,31)/t15-/m1/s1.

What are the key properties of N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide?

N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide has a molecular weight of 545.99 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide is sourced from PubChem (CID 170928588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).