azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate

C22H27N8O6PS — CID 175199920

About azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate

azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate (PubChem CID 175199920) has the molecular formula C22H27N8O6PS and a molecular weight of 562.55 g/mol. Its IUPAC name is azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate
• PubChem CID: 175199920
• Molecular Formula: C22H27N8O6PS
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.15
• IUPAC Name: azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate
• SMILES: CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(OP(=O)(O)OC)c4)n3)c(-c3ccccn3)n2)C1.N
• InChI: InChI=1S/C22H24N7O6PS.H3N/c1-3-34-16-8-15(9-16)28-12-18(20(27-28)17-6-4-5-7-23-17)25-21(30)19-13-37-22(26-19)14-10-24-29(11-14)35-36(31,32)33-2;/h4-7,10-13,15-16H,3,8-9H2,1-2H3,(H,25,30)(H,31,32);1H3
• InChIKey: QYUPFHGRCTWKDZ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 190.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate?

The IUPAC name of azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate (CID 175199920) is azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate.

What is the SMILES notation for azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate?

The canonical SMILES for azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate is CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(OP(=O)(O)OC)c4)n3)c(-c3ccccn3)n2)C1.N.

What is the InChIKey of azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate?

The InChIKey is QYUPFHGRCTWKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N7O6PS.H3N/c1-3-34-16-8-15(9-16)28-12-18(20(27-28)17-6-4-5-7-23-17)25-21(30)19-13-37-22(26-19)14-10-24-29(11-14)35-36(31,32)33-2;/h4-7,10-13,15-16H,3,8-9H2,1-2H3,(H,25,30)(H,31,32);1H3.

What are the key properties of azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate?

azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate has a molecular weight of 562.55 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl] methyl hydrogen phosphate is sourced from PubChem (CID 175199920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).