[5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol

C21H23N7O3 — CID 24775460

IUPAC[5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol
SMILESCOc1cccc(CCc2cc(Nc3ccnc(NCc4cc(CO)no4)n3)n[nH]2)c1
InChIInChI=1S/C21H23N7O3/c1-30-17-4-2-3-14(9-17)5-6-15-11-20(27-26-15)24-19-7-8-22-21(25-19)23-12-18-10-16(13-29)28-31-18/h2-4,7-11,29H,5-6,12-13H2,1H3,(H3,22,23,24,25,26,27)
InChIKeySKXSTAIWVUECLU-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.83
Rot. Bonds10

About [5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol

[5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol (PubChem CID 24775460) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is [5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol
PubChem CID24775460
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name[5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol
SMILESCOc1cccc(CCc2cc(Nc3ccnc(NCc4cc(CO)no4)n3)n[nH]2)c1
InChIInChI=1S/C21H23N7O3/c1-30-17-4-2-3-14(9-17)5-6-15-11-20(27-26-15)24-19-7-8-22-21(25-19)23-12-18-10-16(13-29)28-31-18/h2-4,7-11,29H,5-6,12-13H2,1H3,(H3,22,23,24,25,26,27)
InChIKeySKXSTAIWVUECLU-UHFFFAOYSA-N
XLogP2.83
TPSA134.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol?
The IUPAC name of [5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol (CID 24775460) is [5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol.
What is the SMILES notation for [5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol?
The canonical SMILES for [5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol is COc1cccc(CCc2cc(Nc3ccnc(NCc4cc(CO)no4)n3)n[nH]2)c1.
What is the InChIKey of [5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol?
The InChIKey is SKXSTAIWVUECLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-30-17-4-2-3-14(9-17)5-6-15-11-20(27-26-15)24-19-7-8-22-21(25-19)23-12-18-10-16(13-29)28-31-18/h2-4,7-11,29H,5-6,12-13H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of [5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol?
[5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol has a molecular weight of 421.46 g/mol, XLogP of 2.83, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[4-[[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]methanol is sourced from PubChem (CID 24775460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).