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

C28H25N7O3 — CID 176647740

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

1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]indole-2,3-dione (PubChem CID 176647740) has the molecular formula C28H25N7O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]indole-2,3-dione.

Molecular Properties

• Compound Name: 1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]indole-2,3-dione
• PubChem CID: 176647740
• Molecular Formula: C28H25N7O3
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.20
• IUPAC Name: 1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]indole-2,3-dione
• SMILES: [H]/N=C/c1c(-c2ccc(N3C(=O)C(=O)c4ccccc43)cc2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
• InChI: InChI=1S/C28H25N7O3/c1-17-16-38-13-12-34(17)25-14-21(22(15-29)27(32-25)31-24-10-11-30-33-24)18-6-8-19(9-7-18)35-23-5-3-2-4-20(23)26(36)28(35)37/h2-11,14-15,17,29H,12-13,16H2,1H3,(H2,30,31,32,33)/b29-15+/t17-/m1/s1
• InChIKey: HAJSMNITYNWJGB-DXRBVMPTSA-N
• XLogP: 4.30
• TPSA: 127.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]indole-2,3-dione (CID 176647740) is 1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]indole-2,3-dione.

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

The canonical SMILES for 1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]indole-2,3-dione is [H]/N=C/c1c(-c2ccc(N3C(=O)C(=O)c4ccccc43)cc2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.

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

The InChIKey is HAJSMNITYNWJGB-DXRBVMPTSA-N. The full InChI is InChI=1S/C28H25N7O3/c1-17-16-38-13-12-34(17)25-14-21(22(15-29)27(32-25)31-24-10-11-30-33-24)18-6-8-19(9-7-18)35-23-5-3-2-4-20(23)26(36)28(35)37/h2-11,14-15,17,29H,12-13,16H2,1H3,(H2,30,31,32,33)/b29-15+/t17-/m1/s1.

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

1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]indole-2,3-dione has a molecular weight of 507.55 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]indole-2,3-dione is sourced from PubChem (CID 176647740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).