[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

C25H27N8O7PS2 — CID 59408971

IUPAC[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
SMILESCn1ccc(S(=O)(=O)N2CCC[C@@H](Nc3nccc(-c4c(-c5cccc(OCOP(=O)(O)O)c5)nc5sccn45)n3)C2)n1
InChIInChI=1S/C25H27N8O7PS2/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)12-13-42-25)17-4-2-6-19(14-17)39-16-40-41(34,35)36/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36)/t18-/m1/s1
InChIKeyPUNPENVRGKZWMJ-GOSISDBHSA-N
MW646.65 g/mol
LogP2.96
Rot. Bonds10

About [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

[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 (PubChem CID 59408971) has the molecular formula C25H27N8O7PS2 and a molecular weight of 646.65 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59408971
Molecular FormulaC25H27N8O7PS2
Molecular Weight646.65 g/mol
Exact Mass646.12
IUPAC Name[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
SMILESCn1ccc(S(=O)(=O)N2CCC[C@@H](Nc3nccc(-c4c(-c5cccc(OCOP(=O)(O)O)c5)nc5sccn45)n3)C2)n1
InChIInChI=1S/C25H27N8O7PS2/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)12-13-42-25)17-4-2-6-19(14-17)39-16-40-41(34,35)36/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36)/t18-/m1/s1
InChIKeyPUNPENVRGKZWMJ-GOSISDBHSA-N
XLogP2.96
TPSA186.30 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1ccc(S(=O)(=O)N2CCC[C@@H](Nc3nccc(-c4c(-c5cccc(OCOP(=O)(O)O)c5)nc5sccn45)n3)C2)n1.
What is the InChIKey of [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?
The InChIKey is PUNPENVRGKZWMJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N8O7PS2/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)12-13-42-25)17-4-2-6-19(14-17)39-16-40-41(34,35)36/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36)/t18-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 646.65 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59408971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).