4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C28H29ClN6O — CID 50939469

About 4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 50939469) has the molecular formula C28H29ClN6O and a molecular weight of 501.03 g/mol. Its IUPAC name is 4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• PubChem CID: 50939469
• Molecular Formula: C28H29ClN6O
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.21
• IUPAC Name: 4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• SMILES: Cc1ccnc(-c2nc3ncccc3c(N3CC(C)(C)c4nc(Cl)c(N5CCOCC5)cc43)c2C)c1
• InChI: InChI=1S/C28H29ClN6O/c1-17-7-9-30-20(14-17)23-18(2)24(19-6-5-8-31-27(19)32-23)35-16-28(3,4)25-21(35)15-22(26(29)33-25)34-10-12-36-13-11-34/h5-9,14-15H,10-13,16H2,1-4H3
• InChIKey: QKYJJXKTSSPWRU-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 67.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The IUPAC name of 4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 50939469) is 4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

What is the SMILES notation for 4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The canonical SMILES for 4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1ccnc(-c2nc3ncccc3c(N3CC(C)(C)c4nc(Cl)c(N5CCOCC5)cc43)c2C)c1.

What is the InChIKey of 4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The InChIKey is QKYJJXKTSSPWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O/c1-17-7-9-30-20(14-17)23-18(2)24(19-6-5-8-31-27(19)32-23)35-16-28(3,4)25-21(35)15-22(26(29)33-25)34-10-12-36-13-11-34/h5-9,14-15H,10-13,16H2,1-4H3.

What are the key properties of 4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 501.03 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-3,3-dimethyl-1-[3-methyl-2-(4-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 50939469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).