disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate

C26H28N5Na2O5P — CID 140648306

About disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate

disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate (PubChem CID 140648306) has the molecular formula C26H28N5Na2O5P and a molecular weight of 567.49 g/mol. Its IUPAC name is disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate.

Molecular Properties

• Compound Name: disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate
• PubChem CID: 140648306
• Molecular Formula: C26H28N5Na2O5P
• Molecular Weight: 567.49 g/mol
• Exact Mass: 567.16
• IUPAC Name: disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate
• SMILES: C=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCOP(=O)([O-])[O-])[C@H](C4CC4)C3)nc2C2CC2)ccn1.[Na+].[Na+]
• InChI: InChI=1S/C26H30N5O5P.2Na/c1-2-21-13-19(7-9-28-21)22-14-20(15-27)26(29-25(22)18-5-6-18)30-10-11-31(23(16-30)17-3-4-17)24(32)8-12-36-37(33,34)35;;/h2,7,9,13-14,17-18,23H,1,3-6,8,10-12,16H2,(H2,33,34,35);;/q;2*+1/p-2/t23-;;/m0../s1
• InChIKey: MKOXMYSDYYEMEN-IFUPQEAVSA-L
• XLogP: -3.79
• TPSA: 145.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.49
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate?

The IUPAC name of disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate (CID 140648306) is disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate.

What is the SMILES notation for disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate?

The canonical SMILES for disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate is C=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCOP(=O)([O-])[O-])[C@H](C4CC4)C3)nc2C2CC2)ccn1.[Na+].[Na+].

What is the InChIKey of disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate?

The InChIKey is MKOXMYSDYYEMEN-IFUPQEAVSA-L. The full InChI is InChI=1S/C26H30N5O5P.2Na/c1-2-21-13-19(7-9-28-21)22-14-20(15-27)26(29-25(22)18-5-6-18)30-10-11-31(23(16-30)17-3-4-17)24(32)8-12-36-37(33,34)35;;/h2,7,9,13-14,17-18,23H,1,3-6,8,10-12,16H2,(H2,33,34,35);;/q;2*+1/p-2/t23-;;/m0../s1.

What are the key properties of disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate?

disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate has a molecular weight of 567.49 g/mol, XLogP of -3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate is sourced from PubChem (CID 140648306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).