1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

C28H35N9O2 — CID 44601448

About 1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44601448) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

• Compound Name: 1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
• PubChem CID: 44601448
• Molecular Formula: C28H35N9O2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.29
• IUPAC Name: 1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
• SMILES: CN(C)CCNCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
• InChI: InChI=1S/C28H35N9O2/c1-35(2)15-12-30-13-16-36-14-9-24-26(36)33-25(34-27(24)37-17-19-39-20-18-37)21-3-5-22(6-4-21)31-28(38)32-23-7-10-29-11-8-23/h3-11,14,30H,12-13,15-20H2,1-2H3,(H2,29,31,32,38)
• InChIKey: JKYVJQWMGYWEPL-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?

The IUPAC name of 1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44601448) is 1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

What is the SMILES notation for 1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?

The canonical SMILES for 1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is CN(C)CCNCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21.

What is the InChIKey of 1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?

The InChIKey is JKYVJQWMGYWEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-35(2)15-12-30-13-16-36-14-9-24-26(36)33-25(34-27(24)37-17-19-39-20-18-37)21-3-5-22(6-4-21)31-28(38)32-23-7-10-29-11-8-23/h3-11,14,30H,12-13,15-20H2,1-2H3,(H2,29,31,32,38).

What are the key properties of 1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?

1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 529.65 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44601448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).