3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide

C24H31BrN8O — CID 59757784

About 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide

3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide (PubChem CID 59757784) has the molecular formula C24H31BrN8O and a molecular weight of 527.47 g/mol. Its IUPAC name is 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide
• PubChem CID: 59757784
• Molecular Formula: C24H31BrN8O
• Molecular Weight: 527.47 g/mol
• Exact Mass: 526.18
• IUPAC Name: 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide
• SMILES: CCN(CC)CCCNC(=O)c1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1
• InChI: InChI=1S/C24H31BrN8O/c1-3-33(4-2)12-6-11-26-23(34)17-7-5-8-18(13-17)28-24-27-15-19(25)22(30-24)29-21-14-20(31-32-21)16-9-10-16/h5,7-8,13-16H,3-4,6,9-12H2,1-2H3,(H,26,34)(H3,27,28,29,30,31,32)
• InChIKey: VUKOQPYPPCLBNI-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 110.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.47
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide?

The IUPAC name of 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide (CID 59757784) is 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide.

What is the SMILES notation for 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide?

The canonical SMILES for 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide is CCN(CC)CCCNC(=O)c1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1.

What is the InChIKey of 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide?

The InChIKey is VUKOQPYPPCLBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN8O/c1-3-33(4-2)12-6-11-26-23(34)17-7-5-8-18(13-17)28-24-27-15-19(25)22(30-24)29-21-14-20(31-32-21)16-9-10-16/h5,7-8,13-16H,3-4,6,9-12H2,1-2H3,(H,26,34)(H3,27,28,29,30,31,32).

What are the key properties of 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide?

3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide has a molecular weight of 527.47 g/mol, XLogP of 4.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide is sourced from PubChem (CID 59757784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).