N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine

C28H30N6O5 — CID 172568305

About N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine

N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine (PubChem CID 172568305) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine
• PubChem CID: 172568305
• Molecular Formula: C28H30N6O5
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.23
• IUPAC Name: N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine
• SMILES: COc1cc(CNc2nc(-n3ccc(-c4cccc(C)c4)n3)cc(N3CCOCC3)c2[N+](=O)[O-])cc(OC)c1
• InChI: InChI=1S/C28H30N6O5/c1-19-5-4-6-21(13-19)24-7-8-33(31-24)26-17-25(32-9-11-39-12-10-32)27(34(35)36)28(30-26)29-18-20-14-22(37-2)16-23(15-20)38-3/h4-8,13-17H,9-12,18H2,1-3H3,(H,29,30)
• InChIKey: PAXOZUDNDVAJOX-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 116.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.62
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 N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine?

The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine (CID 172568305) is N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine.

What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine?

The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine is COc1cc(CNc2nc(-n3ccc(-c4cccc(C)c4)n3)cc(N3CCOCC3)c2[N+](=O)[O-])cc(OC)c1.

What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine?

The InChIKey is PAXOZUDNDVAJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-19-5-4-6-21(13-19)24-7-8-33(31-24)26-17-25(32-9-11-39-12-10-32)27(34(35)36)28(30-26)29-18-20-14-22(37-2)16-23(15-20)38-3/h4-8,13-17H,9-12,18H2,1-3H3,(H,29,30).

What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine?

N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine has a molecular weight of 530.59 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dimethoxyphenyl)methyl]-6-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-3-nitropyridin-2-amine is sourced from PubChem (CID 172568305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).