1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one

C26H34BrN7O — CID 58274302

About 1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one

1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one (PubChem CID 58274302) has the molecular formula C26H34BrN7O and a molecular weight of 540.51 g/mol. Its IUPAC name is 1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one.

Molecular Properties

• Compound Name: 1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one
• PubChem CID: 58274302
• Molecular Formula: C26H34BrN7O
• Molecular Weight: 540.51 g/mol
• Exact Mass: 539.20
• IUPAC Name: 1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one
• SMILES: CCN(CC)CCCC(=O)CCc1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1
• InChI: InChI=1S/C26H34BrN7O/c1-3-34(4-2)14-6-9-21(35)13-10-18-7-5-8-20(15-18)29-26-28-17-22(27)25(31-26)30-24-16-23(32-33-24)19-11-12-19/h5,7-8,15-17,19H,3-4,6,9-14H2,1-2H3,(H3,28,29,30,31,32,33)
• InChIKey: OTDLBQRBKFNJOZ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one?

The IUPAC name of 1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one (CID 58274302) is 1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one.

What is the SMILES notation for 1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one?

The canonical SMILES for 1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one is CCN(CC)CCCC(=O)CCc1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1.

What is the InChIKey of 1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one?

The InChIKey is OTDLBQRBKFNJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN7O/c1-3-34(4-2)14-6-9-21(35)13-10-18-7-5-8-20(15-18)29-26-28-17-22(27)25(31-26)30-24-16-23(32-33-24)19-11-12-19/h5,7-8,15-17,19H,3-4,6,9-14H2,1-2H3,(H3,28,29,30,31,32,33).

What are the key properties of 1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one?

1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one has a molecular weight of 540.51 g/mol, XLogP of 5.95, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-6-(diethylamino)hexan-3-one is sourced from PubChem (CID 58274302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).