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

C31H37N7O3 — CID 159073018

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

3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;1-pyridin-3-ylethanone (PubChem CID 159073018) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;1-pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;1-pyridin-3-ylethanone
• PubChem CID: 159073018
• Molecular Formula: C31H37N7O3
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.30
• IUPAC Name: 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;1-pyridin-3-ylethanone
• SMILES: CC(=O)c1cccnc1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C24H30N6O2.C7H7NO/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;1-6(9)7-3-2-4-8-5-7/h5-6,9-13,16,21H,7-8,14-15H2,1-4H3,(H,25,27,28);2-5H,1H3
• InChIKey: JZXBWYDMTOJJIG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;1-pyridin-3-ylethanone (CID 159073018) is 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;1-pyridin-3-ylethanone.

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

The canonical SMILES for 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;1-pyridin-3-ylethanone is CC(=O)c1cccnc1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.

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

The InChIKey is JZXBWYDMTOJJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.C7H7NO/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;1-6(9)7-3-2-4-8-5-7/h5-6,9-13,16,21H,7-8,14-15H2,1-4H3,(H,25,27,28);2-5H,1H3.

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

3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;1-pyridin-3-ylethanone has a molecular weight of 555.68 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;1-pyridin-3-ylethanone is sourced from PubChem (CID 159073018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).