disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate

C22H25ClN7Na2O5PS — CID 76839654

About disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate

disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate (PubChem CID 76839654) has the molecular formula C22H25ClN7Na2O5PS and a molecular weight of 611.96 g/mol. Its IUPAC name is disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate.

Molecular Properties

• Compound Name: disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate
• PubChem CID: 76839654
• Molecular Formula: C22H25ClN7Na2O5PS
• Molecular Weight: 611.96 g/mol
• Exact Mass: 611.09
• IUPAC Name: disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOP(=O)([O-])[O-])CC2)n1.[Na+].[Na+]
• InChI: InChI=1S/C22H27ClN7O5PS.2Na/c1-14-4-3-5-16(23)20(14)28-21(31)17-13-24-22(37-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-35-36(32,33)34;;/h3-5,12-13H,6-11H2,1-2H3,(H,28,31)(H2,32,33,34)(H,24,25,26,27);;/q;2*+1/p-2
• InChIKey: GVFNXVXKOGFBQZ-UHFFFAOYSA-L
• XLogP: -3.83
• TPSA: 158.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.96
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	2
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 disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate?

The IUPAC name of disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate (CID 76839654) is disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate.

What is the SMILES notation for disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate?

The canonical SMILES for disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOP(=O)([O-])[O-])CC2)n1.[Na+].[Na+].

What is the InChIKey of disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate?

The InChIKey is GVFNXVXKOGFBQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H27ClN7O5PS.2Na/c1-14-4-3-5-16(23)20(14)28-21(31)17-13-24-22(37-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-35-36(32,33)34;;/h3-5,12-13H,6-11H2,1-2H3,(H,28,31)(H2,32,33,34)(H,24,25,26,27);;/q;2*+1/p-2.

What are the key properties of disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate?

disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate has a molecular weight of 611.96 g/mol, XLogP of -3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate is sourced from PubChem (CID 76839654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).