5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide

C21H22N8O3 — CID 24775371

IUPAC5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide
SMILESCNC(=O)c1cc(CNc2nccc(Nc3cc(CCc4cccc(O)c4)[nH]n3)n2)on1
InChIInChI=1S/C21H22N8O3/c1-22-20(31)17-11-16(32-29-17)12-24-21-23-8-7-18(26-21)25-19-10-14(27-28-19)6-5-13-3-2-4-15(30)9-13/h2-4,7-11,30H,5-6,12H2,1H3,(H,22,31)(H3,23,24,25,26,27,28)
InChIKeyRYYBRXDCMJRLIE-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.39
Rot. Bonds9

About 5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide

5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide (PubChem CID 24775371) has the molecular formula C21H22N8O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide
PubChem CID24775371
Molecular FormulaC21H22N8O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide
SMILESCNC(=O)c1cc(CNc2nccc(Nc3cc(CCc4cccc(O)c4)[nH]n3)n2)on1
InChIInChI=1S/C21H22N8O3/c1-22-20(31)17-11-16(32-29-17)12-24-21-23-8-7-18(26-21)25-19-10-14(27-28-19)6-5-13-3-2-4-15(30)9-13/h2-4,7-11,30H,5-6,12H2,1H3,(H,22,31)(H3,23,24,25,26,27,28)
InChIKeyRYYBRXDCMJRLIE-UHFFFAOYSA-N
XLogP2.39
TPSA153.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide (CID 24775371) is 5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide is CNC(=O)c1cc(CNc2nccc(Nc3cc(CCc4cccc(O)c4)[nH]n3)n2)on1.
What is the InChIKey of 5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is RYYBRXDCMJRLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3/c1-22-20(31)17-11-16(32-29-17)12-24-21-23-8-7-18(26-21)25-19-10-14(27-28-19)6-5-13-3-2-4-15(30)9-13/h2-4,7-11,30H,5-6,12H2,1H3,(H,22,31)(H3,23,24,25,26,27,28).
What are the key properties of 5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide?
5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 2.39, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[[5-[2-(3-hydroxyphenyl)ethyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]methyl]-N-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24775371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).