bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate

C54H67N16O8PS2 — CID 176885519

About bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate

bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate (PubChem CID 176885519) has the molecular formula C54H67N16O8PS2 and a molecular weight of 1163.34 g/mol. Its IUPAC name is bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate
• PubChem CID: 176885519
• Molecular Formula: C54H67N16O8PS2
• Molecular Weight: 1163.34 g/mol
• Exact Mass: 1162.45
• IUPAC Name: bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(OP(=O)(O)OC(n5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7ncccn7)cs6)cn5)C(C)(C)C)C(C)(C)C)c4)n3)c(-c3ncccn3)n2)CC1
• InChI: InChI=1S/C54H67N16O8PS2/c1-9-75-37-17-13-35(14-18-37)67-29-39(43(65-67)45-55-21-11-22-56-45)61-47(71)41-31-80-49(63-41)33-25-59-69(27-33)51(53(3,4)5)77-79(73,74)78-52(54(6,7)8)70-28-34(26-60-70)50-64-42(32-81-50)48(72)62-40-30-68(36-15-19-38(20-16-36)76-10-2)66-44(40)46-57-23-12-24-58-46/h11-12,21-32,35-38,51-52H,9-10,13-20H2,1-8H3,(H,61,71)(H,62,72)(H,73,74)
• InChIKey: CIIJZULHKWFIEG-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 281.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.34
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate?

The IUPAC name of bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate (CID 176885519) is bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate.

What is the SMILES notation for bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate?

The canonical SMILES for bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(OP(=O)(O)OC(n5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7ncccn7)cs6)cn5)C(C)(C)C)C(C)(C)C)c4)n3)c(-c3ncccn3)n2)CC1.

What is the InChIKey of bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate?

The InChIKey is CIIJZULHKWFIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67N16O8PS2/c1-9-75-37-17-13-35(14-18-37)67-29-39(43(65-67)45-55-21-11-22-56-45)61-47(71)41-31-80-49(63-41)33-25-59-69(27-33)51(53(3,4)5)77-79(73,74)78-52(54(6,7)8)70-28-34(26-60-70)50-64-42(32-81-50)48(72)62-40-30-68(36-15-19-38(20-16-36)76-10-2)66-44(40)46-57-23-12-24-58-46/h11-12,21-32,35-38,51-52H,9-10,13-20H2,1-8H3,(H,61,71)(H,62,72)(H,73,74).

What are the key properties of bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate?

bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate has a molecular weight of 1163.34 g/mol, XLogP of 11.10, 20 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-2,2-dimethylpropyl] hydrogen phosphate is sourced from PubChem (CID 176885519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).