1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

C28H32BrN9O2 — CID 25260914

About 1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (PubChem CID 25260914) has the molecular formula C28H32BrN9O2 and a molecular weight of 606.53 g/mol. Its IUPAC name is 1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
• PubChem CID: 25260914
• Molecular Formula: C28H32BrN9O2
• Molecular Weight: 606.53 g/mol
• Exact Mass: 605.19
• IUPAC Name: 1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccc(Br)nc5)CC4)c3n2)cc1
• InChI: InChI=1S/C28H32BrN9O2/c1-30-28(39)33-21-5-3-20(4-6-21)25-34-26(37-12-14-40-15-13-37)23-17-32-38(27(23)35-25)22-8-10-36(11-9-22)18-19-2-7-24(29)31-16-19/h2-7,16-17,22H,8-15,18H2,1H3,(H2,30,33,39)
• InChIKey: ALHMYQNCSUHAKI-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The IUPAC name of 1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (CID 25260914) is 1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

What is the SMILES notation for 1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The canonical SMILES for 1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccc(Br)nc5)CC4)c3n2)cc1.

What is the InChIKey of 1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The InChIKey is ALHMYQNCSUHAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN9O2/c1-30-28(39)33-21-5-3-20(4-6-21)25-34-26(37-12-14-40-15-13-37)23-17-32-38(27(23)35-25)22-8-10-36(11-9-22)18-19-2-7-24(29)31-16-19/h2-7,16-17,22H,8-15,18H2,1H3,(H2,30,33,39).

What are the key properties of 1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea has a molecular weight of 606.53 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 25260914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).