1-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-3-methyl-1,3-diazepan-2-one

C23H36BrN9O — CID 155270316

About 1-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-3-methyl-1,3-diazepan-2-one

1-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-3-methyl-1,3-diazepan-2-one (PubChem CID 155270316) has the molecular formula C23H36BrN9O and a molecular weight of 534.51 g/mol. Its IUPAC name is 1-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-3-methyl-1,3-diazepan-2-one.

Molecular Properties

• Compound Name: 1-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-3-methyl-1,3-diazepan-2-one
• PubChem CID: 155270316
• Molecular Formula: C23H36BrN9O
• Molecular Weight: 534.51 g/mol
• Exact Mass: 533.22
• IUPAC Name: 1-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-3-methyl-1,3-diazepan-2-one
• SMILES: Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(Br)c(NCCCN2CCCCN(C)C2=O)n1
• InChI: InChI=1S/C23H36BrN9O/c1-17-20(16-33(29-17)18-7-13-30(2)14-8-18)27-22-26-15-19(24)21(28-22)25-9-6-12-32-11-5-4-10-31(3)23(32)34/h15-16,18H,4-14H2,1-3H3,(H2,25,26,27,28)
• InChIKey: DKJOVRXCHDGRRI-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-3-methyl-1,3-diazepan-2-one?

The IUPAC name of 1-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-3-methyl-1,3-diazepan-2-one (CID 155270316) is 1-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-3-methyl-1,3-diazepan-2-one.

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

The canonical SMILES for 1-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-3-methyl-1,3-diazepan-2-one is Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(Br)c(NCCCN2CCCCN(C)C2=O)n1.

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

The InChIKey is DKJOVRXCHDGRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BrN9O/c1-17-20(16-33(29-17)18-7-13-30(2)14-8-18)27-22-26-15-19(24)21(28-22)25-9-6-12-32-11-5-4-10-31(3)23(32)34/h15-16,18H,4-14H2,1-3H3,(H2,25,26,27,28).

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

1-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-3-methyl-1,3-diazepan-2-one has a molecular weight of 534.51 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-3-methyl-1,3-diazepan-2-one is sourced from PubChem (CID 155270316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).