N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C25H25N7O4S — CID 6615528

About N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 6615528) has the molecular formula C25H25N7O4S and a molecular weight of 519.59 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 6615528
• Molecular Formula: C25H25N7O4S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.17
• IUPAC Name: N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2nc(C)nc(N3CCN(c4ccccn4)CC3)c2c1C
• InChI: InChI=1S/C25H25N7O4S/c1-15-21-23(31-12-10-30(11-13-31)20-6-4-5-9-26-20)27-16(2)28-25(21)37-22(15)24(33)29-18-14-17(32(34)35)7-8-19(18)36-3/h4-9,14H,10-13H2,1-3H3,(H,29,33)
• InChIKey: JMVZEMFNWRXQCG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 126.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	4.20
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-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 6615528) is N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2nc(C)nc(N3CCN(c4ccccn4)CC3)c2c1C.

What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is JMVZEMFNWRXQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4S/c1-15-21-23(31-12-10-30(11-13-31)20-6-4-5-9-26-20)27-16(2)28-25(21)37-22(15)24(33)29-18-14-17(32(34)35)7-8-19(18)36-3/h4-9,14H,10-13H2,1-3H3,(H,29,33).

What are the key properties of N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?

N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 519.59 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 6615528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).