ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate

C27H23N7O4 — CID 91517637

About ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate

ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate (PubChem CID 91517637) has the molecular formula C27H23N7O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate
• PubChem CID: 91517637
• Molecular Formula: C27H23N7O4
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.18
• IUPAC Name: ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(NCCC2(c3ccc([N+](=O)[O-])cn3)C=CC=N2)nc1-c1cnc2ccccc2c1
• InChI: InChI=1S/C27H23N7O4/c1-2-38-25(35)21-17-31-26(33-24(21)19-14-18-6-3-4-7-22(18)29-15-19)28-13-11-27(10-5-12-32-27)23-9-8-20(16-30-23)34(36)37/h3-10,12,14-17H,2,11,13H2,1H3,(H,28,31,33)
• InChIKey: XPNMFZDEFIJFSW-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 145.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate (CID 91517637) is ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCC2(c3ccc([N+](=O)[O-])cn3)C=CC=N2)nc1-c1cnc2ccccc2c1.

What is the InChIKey of ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate?

The InChIKey is XPNMFZDEFIJFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O4/c1-2-38-25(35)21-17-31-26(33-24(21)19-14-18-6-3-4-7-22(18)29-15-19)28-13-11-27(10-5-12-32-27)23-9-8-20(16-30-23)34(36)37/h3-10,12,14-17H,2,11,13H2,1H3,(H,28,31,33).

What are the key properties of ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate?

ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 91517637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).