3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile

C26H35N11O5 — CID 59294970

About 3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile

3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile (PubChem CID 59294970) has the molecular formula C26H35N11O5 and a molecular weight of 581.64 g/mol. Its IUPAC name is 3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile
• PubChem CID: 59294970
• Molecular Formula: C26H35N11O5
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.28
• IUPAC Name: 3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile
• SMILES: COCCCNc1nc(NC(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C#N
• InChI: InChI=1S/C26H35N11O5/c1-17(15-41-4)29-25-22(24(28-11-6-12-40-3)31-26(32-25)30-18(2)16-42-5)33-34-23-19(13-27)14-36(35-23)20-7-9-21(10-8-20)37(38)39/h7-10,14,17-18H,6,11-12,15-16H2,1-5H3,(H3,28,29,30,31,32)/b34-33+
• InChIKey: GBRHTGOTXOPSFQ-JEIPZWNWSA-N
• XLogP: 4.20
• TPSA: 199.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile?

The IUPAC name of 3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile (CID 59294970) is 3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile?

The canonical SMILES for 3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile is COCCCNc1nc(NC(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C#N.

What is the InChIKey of 3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile?

The InChIKey is GBRHTGOTXOPSFQ-JEIPZWNWSA-N. The full InChI is InChI=1S/C26H35N11O5/c1-17(15-41-4)29-25-22(24(28-11-6-12-40-3)31-26(32-25)30-18(2)16-42-5)33-34-23-19(13-27)14-36(35-23)20-7-9-21(10-8-20)37(38)39/h7-10,14,17-18H,6,11-12,15-16H2,1-5H3,(H3,28,29,30,31,32)/b34-33+.

What are the key properties of 3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile?

3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile has a molecular weight of 581.64 g/mol, XLogP of 4.20, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 59294970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).