1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate

C24H29N8O6PS — CID 169078250

About 1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate

1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate (PubChem CID 169078250) has the molecular formula C24H29N8O6PS and a molecular weight of 588.59 g/mol. Its IUPAC name is 1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate
• PubChem CID: 169078250
• Molecular Formula: C24H29N8O6PS
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.17
• IUPAC Name: 1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(C)OP(=O)(O)O)c4)n3)c(-c3ncccn3)n2)CC1
• InChI: InChI=1S/C24H29N8O6PS/c1-3-37-18-7-5-17(6-8-18)32-13-19(21(30-32)22-25-9-4-10-26-22)28-23(33)20-14-40-24(29-20)16-11-27-31(12-16)15(2)38-39(34,35)36/h4,9-15,17-18H,3,5-8H2,1-2H3,(H,28,33)(H2,34,35,36)
• InChIKey: KVVGHWBCSZDQSU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 179.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate (CID 169078250) is 1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate.

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

The canonical SMILES for 1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(C)OP(=O)(O)O)c4)n3)c(-c3ncccn3)n2)CC1.

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

The InChIKey is KVVGHWBCSZDQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N8O6PS/c1-3-37-18-7-5-17(6-8-18)32-13-19(21(30-32)22-25-9-4-10-26-22)28-23(33)20-14-40-24(29-20)16-11-27-31(12-16)15(2)38-39(34,35)36/h4,9-15,17-18H,3,5-8H2,1-2H3,(H,28,33)(H2,34,35,36).

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

1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate has a molecular weight of 588.59 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[1-(4-ethoxycyclohexyl)-3-pyrimidin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 169078250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).