disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate

C26H33ClN5Na2O6P — CID 86272889

About disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate

disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate (PubChem CID 86272889) has the molecular formula C26H33ClN5Na2O6P and a molecular weight of 623.99 g/mol. Its IUPAC name is disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate.

Molecular Properties

• Compound Name: disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate
• PubChem CID: 86272889
• Molecular Formula: C26H33ClN5Na2O6P
• Molecular Weight: 623.99 g/mol
• Exact Mass: 623.17
• IUPAC Name: disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate
• SMILES: COc1ccc(CNc2nc(N3CCC4(CC3)CC4)ncc2C(=O)NC2CCC(OP(=O)([O-])[O-])CC2)cc1Cl.[Na+].[Na+]
• InChI: InChI=1S/C26H35ClN5O6P.2Na/c1-37-22-7-2-17(14-21(22)27)15-28-23-20(16-29-25(31-23)32-12-10-26(8-9-26)11-13-32)24(33)30-18-3-5-19(6-4-18)38-39(34,35)36;;/h2,7,14,16,18-19H,3-6,8-13,15H2,1H3,(H,30,33)(H,28,29,31)(H2,34,35,36);;/q;2*+1/p-2
• InChIKey: UCNMUXLTUWCANE-UHFFFAOYSA-L
• XLogP: -2.97
• TPSA: 151.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.99
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate?

The IUPAC name of disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate (CID 86272889) is disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate.

What is the SMILES notation for disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate?

The canonical SMILES for disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate is COc1ccc(CNc2nc(N3CCC4(CC3)CC4)ncc2C(=O)NC2CCC(OP(=O)([O-])[O-])CC2)cc1Cl.[Na+].[Na+].

What is the InChIKey of disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate?

The InChIKey is UCNMUXLTUWCANE-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H35ClN5O6P.2Na/c1-37-22-7-2-17(14-21(22)27)15-28-23-20(16-29-25(31-23)32-12-10-26(8-9-26)11-13-32)24(33)30-18-3-5-19(6-4-18)38-39(34,35)36;;/h2,7,14,16,18-19H,3-6,8-13,15H2,1H3,(H,30,33)(H,28,29,31)(H2,34,35,36);;/q;2*+1/p-2.

What are the key properties of disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate?

disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate has a molecular weight of 623.99 g/mol, XLogP of -2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate is sourced from PubChem (CID 86272889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).