1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C26H30N8O3 — CID 121280384

About 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 121280384) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 121280384
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-n2nc(C3CC3)c3ccccc32)n1
• InChI: InChI=1S/C26H30N8O3/c1-31(2)13-14-32(3)21-16-23(37-4)19(15-22(21)34(35)36)28-26-27-12-11-24(29-26)33-20-8-6-5-7-18(20)25(30-33)17-9-10-17/h5-8,11-12,15-17H,9-10,13-14H2,1-4H3,(H,27,28,29)
• InChIKey: COTGJDMXZTVESL-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	4.35
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 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 121280384) is 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-n2nc(C3CC3)c3ccccc32)n1.

What is the InChIKey of 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is COTGJDMXZTVESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-31(2)13-14-32(3)21-16-23(37-4)19(15-22(21)34(35)36)28-26-27-12-11-24(29-26)33-20-8-6-5-7-18(20)25(30-33)17-9-10-17/h5-8,11-12,15-17H,9-10,13-14H2,1-4H3,(H,27,28,29).

What are the key properties of 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 502.58 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 121280384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).