(7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one

C21H27ClN6O3 — CID 156575608

About (7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one

(7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one (PubChem CID 156575608) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is (7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one.

Molecular Properties

• Compound Name: (7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one
• PubChem CID: 156575608
• Molecular Formula: C21H27ClN6O3
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.18
• IUPAC Name: (7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one
• SMILES: CCN(CCN1CCOCC1)C(O)C[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1
• InChI: InChI=1S/C21H27ClN6O3/c1-2-27(8-7-26-9-11-31-12-10-26)18(29)13-16-19-20(24-6-5-23-19)21(30)28(16)17-4-3-15(22)14-25-17/h3-6,14,16,18,29H,2,7-13H2,1H3/t16-,18?/m0/s1
• InChIKey: LBHFOGDBDLFMRD-ATNAJCNCSA-N
• XLogP: 1.59
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one?

The IUPAC name of (7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one (CID 156575608) is (7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one.

What is the SMILES notation for (7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one?

The canonical SMILES for (7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one is CCN(CCN1CCOCC1)C(O)C[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1.

What is the InChIKey of (7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one?

The InChIKey is LBHFOGDBDLFMRD-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H27ClN6O3/c1-2-27(8-7-26-9-11-31-12-10-26)18(29)13-16-19-20(24-6-5-23-19)21(30)28(16)17-4-3-15(22)14-25-17/h3-6,14,16,18,29H,2,7-13H2,1H3/t16-,18?/m0/s1.

What are the key properties of (7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one?

(7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one has a molecular weight of 446.94 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-6-(5-chloro-2-pyridinyl)-7-[2-[ethyl(2-morpholin-4-ylethyl)amino]-2-hydroxyethyl]-7H-pyrrolo[3,4-b]pyrazin-5-one is sourced from PubChem (CID 156575608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).