disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate

C25H25N8Na2O8PS — CID 75237644

IUPACdisodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate
SMILESCn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cccc(OCOP(=O)([O-])[O-])c5)nc5occn45)n3)C2)n1.[Na+].[Na+]
InChIInChI=1S/C25H27N8O8PS.2Na/c1-31-11-8-21(30-31)43(37,38)32-10-3-5-18(15-32)27-24-26-9-7-20(28-24)23-22(29-25-33(23)12-13-39-25)17-4-2-6-19(14-17)40-16-41-42(34,35)36;;/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36);;/q;2*+1/p-2
InChIKeyHXINDCTZKGGRDE-UHFFFAOYSA-L
MW674.54 g/mol
LogP-4.76
Rot. Bonds10

About disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate

disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate (PubChem CID 75237644) has the molecular formula C25H25N8Na2O8PS and a molecular weight of 674.54 g/mol. Its IUPAC name is disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate.

Molecular Properties

Compound Namedisodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate
PubChem CID75237644
Molecular FormulaC25H25N8Na2O8PS
Molecular Weight674.54 g/mol
Exact Mass674.10
IUPAC Namedisodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate
SMILESCn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cccc(OCOP(=O)([O-])[O-])c5)nc5occn45)n3)C2)n1.[Na+].[Na+]
InChIInChI=1S/C25H27N8O8PS.2Na/c1-31-11-8-21(30-31)43(37,38)32-10-3-5-18(15-32)27-24-26-9-7-20(28-24)23-22(29-25-33(23)12-13-39-25)17-4-2-6-19(14-17)40-16-41-42(34,35)36;;/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36);;/q;2*+1/p-2
InChIKeyHXINDCTZKGGRDE-UHFFFAOYSA-L
XLogP-4.76
TPSA205.10 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.54
LogP ≤ 5-4.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate?
The IUPAC name of disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate (CID 75237644) is disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate.
What is the SMILES notation for disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate?
The canonical SMILES for disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate is Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cccc(OCOP(=O)([O-])[O-])c5)nc5occn45)n3)C2)n1.[Na+].[Na+].
What is the InChIKey of disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate?
The InChIKey is HXINDCTZKGGRDE-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H27N8O8PS.2Na/c1-31-11-8-21(30-31)43(37,38)32-10-3-5-18(15-32)27-24-26-9-7-20(28-24)23-22(29-25-33(23)12-13-39-25)17-4-2-6-19(14-17)40-16-41-42(34,35)36;;/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36);;/q;2*+1/p-2.
What are the key properties of disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate?
disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate has a molecular weight of 674.54 g/mol, XLogP of -4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate is sourced from PubChem (CID 75237644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).