1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

C26H25N9O4 — CID 44599030

About 1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44599030) has the molecular formula C26H25N9O4 and a molecular weight of 527.55 g/mol. Its IUPAC name is 1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

• Compound Name: 1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
• PubChem CID: 44599030
• Molecular Formula: C26H25N9O4
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.20
• IUPAC Name: 1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
• SMILES: O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CC4NC(=O)NC4=O)c3n2)cc1
• InChI: InChI=1S/C26H25N9O4/c36-24-20(30-26(38)33-24)15-35-10-7-19-22(34-11-13-39-14-12-34)31-21(32-23(19)35)16-1-3-17(4-2-16)28-25(37)29-18-5-8-27-9-6-18/h1-10,20H,11-15H2,(H2,27,28,29,37)(H2,30,33,36,38)
• InChIKey: PTNIAHBRLHWMQO-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 155.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?

The IUPAC name of 1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44599030) is 1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

What is the SMILES notation for 1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?

The canonical SMILES for 1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CC4NC(=O)NC4=O)c3n2)cc1.

What is the InChIKey of 1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?

The InChIKey is PTNIAHBRLHWMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O4/c36-24-20(30-26(38)33-24)15-35-10-7-19-22(34-11-13-39-14-12-34)31-21(32-23(19)35)16-1-3-17(4-2-16)28-25(37)29-18-5-8-27-9-6-18/h1-10,20H,11-15H2,(H2,27,28,29,37)(H2,30,33,36,38).

What are the key properties of 1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?

1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 527.55 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44599030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).