4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C23H35ClN8O3 — CID 155270346

About 4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155270346) has the molecular formula C23H35ClN8O3 and a molecular weight of 507.04 g/mol. Its IUPAC name is 4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155270346
• Molecular Formula: C23H35ClN8O3
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.25
• IUPAC Name: 4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: Cc1nn(CCCN2CCOCC2)cc1Nc1ncc(Cl)c(NCCCN2CCOCCC2=O)n1
• InChI: InChI=1S/C23H35ClN8O3/c1-18-20(17-32(29-18)8-3-6-30-9-13-35-14-10-30)27-23-26-16-19(24)22(28-23)25-5-2-7-31-11-15-34-12-4-21(31)33/h16-17H,2-15H2,1H3,(H2,25,26,27,28)
• InChIKey: MBTQXDAVVRBFLE-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155270346) is 4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

What is the SMILES notation for 4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The canonical SMILES for 4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is Cc1nn(CCCN2CCOCC2)cc1Nc1ncc(Cl)c(NCCCN2CCOCCC2=O)n1.

What is the InChIKey of 4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The InChIKey is MBTQXDAVVRBFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN8O3/c1-18-20(17-32(29-18)8-3-6-30-9-13-35-14-10-30)27-23-26-16-19(24)22(28-23)25-5-2-7-31-11-15-34-12-4-21(31)33/h16-17H,2-15H2,1H3,(H2,25,26,27,28).

What are the key properties of 4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 507.04 g/mol, XLogP of 2.15, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155270346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).