3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C30H36FN7OS — CID 23585228

About 3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 23585228) has the molecular formula C30H36FN7OS and a molecular weight of 561.73 g/mol. Its IUPAC name is 3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 23585228
• Molecular Formula: C30H36FN7OS
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.27
• IUPAC Name: 3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: NC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2ccc(N3CCN(C4CCCCC4)CC3)c(F)c2)nc2ccsc12
• InChI: InChI=1S/C30H36FN7OS/c31-22-17-20(8-9-24(22)38-13-11-37(12-14-38)21-4-2-1-3-5-21)33-30-34-23-10-15-40-27(23)29(36-30)35-26-19-7-6-18(16-19)25(26)28(32)39/h6-10,15,17-19,21,25-26H,1-5,11-14,16H2,(H2,32,39)(H2,33,34,35,36)
• InChIKey: RUGBBIJFFHZZCX-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 99.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 23585228) is 3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2ccc(N3CCN(C4CCCCC4)CC3)c(F)c2)nc2ccsc12.

What is the InChIKey of 3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is RUGBBIJFFHZZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7OS/c31-22-17-20(8-9-24(22)38-13-11-37(12-14-38)21-4-2-1-3-5-21)33-30-34-23-10-15-40-27(23)29(36-30)35-26-19-7-6-18(16-19)25(26)28(32)39/h6-10,15,17-19,21,25-26H,1-5,11-14,16H2,(H2,32,39)(H2,33,34,35,36).

What are the key properties of 3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 561.73 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(4-cyclohexylpiperazin-1-yl)-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 23585228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).