1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C26H24ClN5O2 — CID 147691524

About 1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 147691524) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 147691524
• Molecular Formula: C26H24ClN5O2
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.16
• IUPAC Name: 1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3[nH]cc(Cl)c23)c1
• InChI: InChI=1S/C26H24ClN5O2/c1-2-21(33)14-17-5-3-6-18(13-17)24-23-22(27)16-28-25(23)31-26(30-24)29-19-7-4-8-20(15-19)32-9-11-34-12-10-32/h2-8,13,15-16H,1,9-12,14H2,(H2,28,29,30,31)
• InChIKey: GRBMNGMAVVARQF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 147691524) is 1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3[nH]cc(Cl)c23)c1.

What is the InChIKey of 1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The InChIKey is GRBMNGMAVVARQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-2-21(33)14-17-5-3-6-18(13-17)24-23-22(27)16-28-25(23)31-26(30-24)29-19-7-4-8-20(15-19)32-9-11-34-12-10-32/h2-8,13,15-16H,1,9-12,14H2,(H2,28,29,30,31).

What are the key properties of 1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 473.96 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 147691524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).