5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide

C26H21N7O6 — CID 89496471

About 5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide

5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide (PubChem CID 89496471) has the molecular formula C26H21N7O6 and a molecular weight of 527.50 g/mol. Its IUPAC name is 5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide
• PubChem CID: 89496471
• Molecular Formula: C26H21N7O6
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.16
• IUPAC Name: 5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2ncc(Nc3c(C#N)cnc4cc(OC5CCOC5)c([N+](=O)[O-])cc34)cn2)cc1
• InChI: InChI=1S/C26H21N7O6/c1-37-18-4-2-16(3-5-18)32-26(34)25-29-12-17(13-30-25)31-24-15(10-27)11-28-21-9-23(39-19-6-7-38-14-19)22(33(35)36)8-20(21)24/h2-5,8-9,11-13,19H,6-7,14H2,1H3,(H,28,31)(H,32,34)
• InChIKey: FIQXJNIPZWRXIX-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 174.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide?

The IUPAC name of 5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide (CID 89496471) is 5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide.

What is the SMILES notation for 5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide?

The canonical SMILES for 5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2ncc(Nc3c(C#N)cnc4cc(OC5CCOC5)c([N+](=O)[O-])cc34)cn2)cc1.

What is the InChIKey of 5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide?

The InChIKey is FIQXJNIPZWRXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O6/c1-37-18-4-2-16(3-5-18)32-26(34)25-29-12-17(13-30-25)31-24-15(10-27)11-28-21-9-23(39-19-6-7-38-14-19)22(33(35)36)8-20(21)24/h2-5,8-9,11-13,19H,6-7,14H2,1H3,(H,28,31)(H,32,34).

What are the key properties of 5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide?

5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide has a molecular weight of 527.50 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 89496471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).