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

C34H38N6O5S — CID 159255133

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;naphthalene-2-sulfonic 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;naphthalene-2-sulfonic acid (PubChem CID 159255133) has the molecular formula C34H38N6O5S and a molecular weight of 642.78 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;naphthalene-2-sulfonic acid.

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;naphthalene-2-sulfonic acid
• PubChem CID: 159255133
• Molecular Formula: C34H38N6O5S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.26
• 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;naphthalene-2-sulfonic acid
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.O=S(=O)(O)c1ccc2ccccc2c1
• InChI: InChI=1S/C24H30N6O2.C10H8O3S/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;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h5-6,9-13,16,21H,7-8,14-15H2,1-4H3,(H,25,27,28);1-7H,(H,11,12,13)
• InChIKey: KVUKEIJVSBOKBJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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;naphthalene-2-sulfonic acid?

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;naphthalene-2-sulfonic acid (CID 159255133) 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;naphthalene-2-sulfonic acid.

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;naphthalene-2-sulfonic acid?

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;naphthalene-2-sulfonic acid is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.O=S(=O)(O)c1ccc2ccccc2c1.

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;naphthalene-2-sulfonic acid?

The InChIKey is KVUKEIJVSBOKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.C10H8O3S/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;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h5-6,9-13,16,21H,7-8,14-15H2,1-4H3,(H,25,27,28);1-7H,(H,11,12,13).

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;naphthalene-2-sulfonic 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;naphthalene-2-sulfonic acid has a molecular weight of 642.78 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 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;naphthalene-2-sulfonic acid is sourced from PubChem (CID 159255133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).