4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one

C24H37ClN8O2 — CID 155270562

About 4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one

4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one (PubChem CID 155270562) has the molecular formula C24H37ClN8O2 and a molecular weight of 505.07 g/mol. Its IUPAC name is 4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one
• PubChem CID: 155270562
• Molecular Formula: C24H37ClN8O2
• Molecular Weight: 505.07 g/mol
• Exact Mass: 504.27
• IUPAC Name: 4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one
• SMILES: Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(Cl)c(NCCCN2CCOCC(C)(C)C2=O)n1
• InChI: InChI=1S/C24H37ClN8O2/c1-17-20(15-33(30-17)18-6-10-31(4)11-7-18)28-23-27-14-19(25)21(29-23)26-8-5-9-32-12-13-35-16-24(2,3)22(32)34/h14-15,18H,5-13,16H2,1-4H3,(H2,26,27,28,29)
• InChIKey: YEWJVQDNUZEHEV-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.07
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
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 4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one (CID 155270562) is 4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one.

What is the SMILES notation for 4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one?

The canonical SMILES for 4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one is Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(Cl)c(NCCCN2CCOCC(C)(C)C2=O)n1.

What is the InChIKey of 4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one?

The InChIKey is YEWJVQDNUZEHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN8O2/c1-17-20(15-33(30-17)18-6-10-31(4)11-7-18)28-23-27-14-19(25)21(29-23)26-8-5-9-32-12-13-35-16-24(2,3)22(32)34/h14-15,18H,5-13,16H2,1-4H3,(H2,26,27,28,29).

What are the key properties of 4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one?

4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one has a molecular weight of 505.07 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one is sourced from PubChem (CID 155270562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).