1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione

C28H31N7O3 — CID 176647815

About 1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione

1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 176647815) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione
• PubChem CID: 176647815
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione
• SMILES: [H]/N=C/c1c(-c2ccc(C3CC(=O)N(C4CCC4)C3=O)cc2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
• InChI: InChI=1S/C28H31N7O3/c1-17-16-38-12-11-34(17)25-13-21(23(15-29)27(32-25)31-24-9-10-30-33-24)18-5-7-19(8-6-18)22-14-26(36)35(28(22)37)20-3-2-4-20/h5-10,13,15,17,20,22,29H,2-4,11-12,14,16H2,1H3,(H2,30,31,32,33)/b29-15+/t17-,22?/m1/s1
• InChIKey: LUUCMUPCUNYZSV-WFNCVKRISA-N
• XLogP: 3.83
• TPSA: 127.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione (CID 176647815) is 1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione is [H]/N=C/c1c(-c2ccc(C3CC(=O)N(C4CCC4)C3=O)cc2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.

What is the InChIKey of 1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione?

The InChIKey is LUUCMUPCUNYZSV-WFNCVKRISA-N. The full InChI is InChI=1S/C28H31N7O3/c1-17-16-38-12-11-34(17)25-13-21(23(15-29)27(32-25)31-24-9-10-30-33-24)18-5-7-19(8-6-18)22-14-26(36)35(28(22)37)20-3-2-4-20/h5-10,13,15,17,20,22,29H,2-4,11-12,14,16H2,1H3,(H2,30,31,32,33)/b29-15+/t17-,22?/m1/s1.

What are the key properties of 1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione?

1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 513.60 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-3-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 176647815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).