4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione

C28H25ClN6O2 — CID 153183924

About 4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione

4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione (PubChem CID 153183924) has the molecular formula C28H25ClN6O2 and a molecular weight of 513.00 g/mol. Its IUPAC name is 4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione
• PubChem CID: 153183924
• Molecular Formula: C28H25ClN6O2
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.17
• IUPAC Name: 4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione
• SMILES: O=C1CC(Nc2ccc(Cl)cc2)=C(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)C1=O
• InChI: InChI=1S/C28H25ClN6O2/c29-19-6-8-20(9-7-19)33-23-14-24(36)26(37)25(23)34-21-5-1-3-17(13-21)18-4-2-12-35(15-18)28-22-10-11-30-27(22)31-16-32-28/h1,3,5-11,13,16,18,33-34H,2,4,12,14-15H2,(H,30,31,32)
• InChIKey: WGRYEASSBVEYHR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione?

The IUPAC name of 4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione (CID 153183924) is 4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione.

What is the SMILES notation for 4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione?

The canonical SMILES for 4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione is O=C1CC(Nc2ccc(Cl)cc2)=C(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)C1=O.

What is the InChIKey of 4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione?

The InChIKey is WGRYEASSBVEYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O2/c29-19-6-8-20(9-7-19)33-23-14-24(36)26(37)25(23)34-21-5-1-3-17(13-21)18-4-2-12-35(15-18)28-22-10-11-30-27(22)31-16-32-28/h1,3,5-11,13,16,18,33-34H,2,4,12,14-15H2,(H,30,31,32).

What are the key properties of 4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione?

4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione has a molecular weight of 513.00 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloroanilino)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclopent-3-ene-1,2-dione is sourced from PubChem (CID 153183924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).