[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]methoxymethyl dihydrogen phosphate

C26H29N8O9PS — CID 46235979

IUPAC[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]methoxymethyl dihydrogen phosphate
SMILESCn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cccc(OCOCOP(=O)(O)O)c5)nc5occn45)n3)C2)n1
InChIInChI=1S/C26H29N8O9PS/c1-32-11-8-22(31-32)45(38,39)33-10-3-5-19(15-33)28-25-27-9-7-21(29-25)24-23(30-26-34(24)12-13-41-26)18-4-2-6-20(14-18)42-16-40-17-43-44(35,36)37/h2,4,6-9,11-14,19H,3,5,10,15-17H2,1H3,(H,27,28,29)(H2,35,36,37)
InChIKeyRHKQNHJBELDVTG-UHFFFAOYSA-N
MW660.61 g/mol
LogP2.47
Rot. Bonds12

About [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]methoxymethyl dihydrogen phosphate

[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]methoxymethyl dihydrogen phosphate (PubChem CID 46235979) has the molecular formula C26H29N8O9PS and a molecular weight of 660.61 g/mol. Its IUPAC name is [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]methoxymethyl dihydrogen phosphate.

Molecular Properties

Compound Name[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]methoxymethyl dihydrogen phosphate
PubChem CID46235979
Molecular FormulaC26H29N8O9PS
Molecular Weight660.61 g/mol
Exact Mass660.15
IUPAC Name[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]methoxymethyl dihydrogen phosphate
SMILESCn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cccc(OCOCOP(=O)(O)O)c5)nc5occn45)n3)C2)n1
InChIInChI=1S/C26H29N8O9PS/c1-32-11-8-22(31-32)45(38,39)33-10-3-5-19(15-33)28-25-27-9-7-21(29-25)24-23(30-26-34(24)12-13-41-26)18-4-2-6-20(14-18)42-16-40-17-43-44(35,36)37/h2,4,6-9,11-14,19H,3,5,10,15-17H2,1H3,(H,27,28,29)(H2,35,36,37)
InChIKeyRHKQNHJBELDVTG-UHFFFAOYSA-N
XLogP2.47
TPSA208.67 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.61
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [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]methoxymethyl dihydrogen phosphate with MolForge

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Related Compounds

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
disodium;[3-[5-[2-[[(3R)-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 46869123
[3-[5-[2-[[(3R)-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenoxy]methyl dihydrogen phosphate
CID 59408971
[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate
CID 59408983
N-[(3R)-1-(3,5-dichlorophenyl)sulfonylpiperidin-3-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine
CID 57463107
4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 57463166
4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-methylpiperidin-3-yl]pyrimidin-2-amine
CID 143567388
3-[5-[2-[[(3R)-1-(3-hydroxyphenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 24759700
[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(furan-2-yl)methanone
CID 57463092
N-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]methanesulfonamide
CID 57463189
4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 139308300
4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate
CID 160875997

Frequently Asked Questions

What is the IUPAC name of [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]methoxymethyl dihydrogen phosphate?
The IUPAC name of [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]methoxymethyl dihydrogen phosphate (CID 46235979) is [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]methoxymethyl dihydrogen phosphate.
What is the SMILES notation for [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]methoxymethyl dihydrogen phosphate?
The canonical SMILES for [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]methoxymethyl dihydrogen phosphate is Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cccc(OCOCOP(=O)(O)O)c5)nc5occn45)n3)C2)n1.
What is the InChIKey of [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]methoxymethyl dihydrogen phosphate?
The InChIKey is RHKQNHJBELDVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N8O9PS/c1-32-11-8-22(31-32)45(38,39)33-10-3-5-19(15-33)28-25-27-9-7-21(29-25)24-23(30-26-34(24)12-13-41-26)18-4-2-6-20(14-18)42-16-40-17-43-44(35,36)37/h2,4,6-9,11-14,19H,3,5,10,15-17H2,1H3,(H,27,28,29)(H2,35,36,37).
What are the key properties of [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]methoxymethyl dihydrogen phosphate?
[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]methoxymethyl dihydrogen phosphate has a molecular weight of 660.61 g/mol, XLogP of 2.47, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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]methoxymethyl dihydrogen phosphate is sourced from PubChem (CID 46235979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).