[4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite

C25H33ClN5O4P — CID 144722630

About [4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite

[4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite (PubChem CID 144722630) has the molecular formula C25H33ClN5O4P and a molecular weight of 534.00 g/mol. Its IUPAC name is [4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
• PubChem CID: 144722630
• Molecular Formula: C25H33ClN5O4P
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.20
• IUPAC Name: [4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
• SMILES: Cc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)NC2CCC(OP(O)O)CC2)cc1Cl
• InChI: InChI=1S/C25H33ClN5O4P/c1-16-2-3-17(12-21(16)26)13-27-22-20(14-28-24(30-22)31-11-10-25(15-31)8-9-25)23(32)29-18-4-6-19(7-5-18)35-36(33)34/h2-3,12,14,18-19,33-34H,4-11,13,15H2,1H3,(H,29,32)(H,27,28,30)
• InChIKey: XWOBZRXNKPGYQN-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 119.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite?

The IUPAC name of [4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite (CID 144722630) is [4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite.

What is the SMILES notation for [4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite?

The canonical SMILES for [4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite is Cc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)NC2CCC(OP(O)O)CC2)cc1Cl.

What is the InChIKey of [4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite?

The InChIKey is XWOBZRXNKPGYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN5O4P/c1-16-2-3-17(12-21(16)26)13-27-22-20(14-28-24(30-22)31-11-10-25(15-31)8-9-25)23(32)29-18-4-6-19(7-5-18)35-36(33)34/h2-3,12,14,18-19,33-34H,4-11,13,15H2,1H3,(H,29,32)(H,27,28,30).

What are the key properties of [4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite?

[4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite has a molecular weight of 534.00 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite is sourced from PubChem (CID 144722630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).