2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

C33H39N7O5 — CID 159103481

About 2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (PubChem CID 159103481) has the molecular formula C33H39N7O5 and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
• PubChem CID: 159103481
• Molecular Formula: C33H39N7O5
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.30
• IUPAC Name: 2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.O=C(O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C24H30N6O2.C9H9NO3/c1-16(2)32-21-14-30(15-21)23(31)8-7-18-5-6-19(11-17(18)3)22-9-10-25-24(28-22)27-20-12-26-29(4)13-20;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h5-6,9-13,16,21H,7-8,14-15H2,1-4H3,(H,25,27,28);1-5H,6H2,(H,10,13)(H,11,12)
• InChIKey: KDOSPNVXQJFBAY-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 151.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The IUPAC name of 2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (CID 159103481) is 2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

What is the SMILES notation for 2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The canonical SMILES for 2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.O=C(O)CNC(=O)c1ccccc1.

What is the InChIKey of 2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The InChIKey is KDOSPNVXQJFBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.C9H9NO3/c1-16(2)32-21-14-30(15-21)23(31)8-7-18-5-6-19(11-17(18)3)22-9-10-25-24(28-22)27-20-12-26-29(4)13-20;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h5-6,9-13,16,21H,7-8,14-15H2,1-4H3,(H,25,27,28);1-5H,6H2,(H,10,13)(H,11,12).

What are the key properties of 2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one has a molecular weight of 613.72 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 159103481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).