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

C20H21N7O3 — CID 69312457

IUPAC5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol
SMILESCc1cc(N(C)c2nccc(Nc3cc(CCc4cc(O)cc(O)c4)[nH]n3)n2)on1
InChIInChI=1S/C20H21N7O3/c1-12-7-19(30-26-12)27(2)20-21-6-5-17(23-20)22-18-10-14(24-25-18)4-3-13-8-15(28)11-16(29)9-13/h5-11,28-29H,3-4H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyUKHJAIMRNYUOCH-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.20
Rot. Bonds7

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

5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol (PubChem CID 69312457) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol
PubChem CID69312457
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol
SMILESCc1cc(N(C)c2nccc(Nc3cc(CCc4cc(O)cc(O)c4)[nH]n3)n2)on1
InChIInChI=1S/C20H21N7O3/c1-12-7-19(30-26-12)27(2)20-21-6-5-17(23-20)22-18-10-14(24-25-18)4-3-13-8-15(28)11-16(29)9-13/h5-11,28-29H,3-4H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyUKHJAIMRNYUOCH-UHFFFAOYSA-N
XLogP3.20
TPSA136.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol (CID 69312457) is 5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol is Cc1cc(N(C)c2nccc(Nc3cc(CCc4cc(O)cc(O)c4)[nH]n3)n2)on1.
What is the InChIKey of 5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol?
The InChIKey is UKHJAIMRNYUOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-12-7-19(30-26-12)27(2)20-21-6-5-17(23-20)22-18-10-14(24-25-18)4-3-13-8-15(28)11-16(29)9-13/h5-11,28-29H,3-4H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol?
5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol has a molecular weight of 407.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[2-[methyl-(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzene-1,3-diol is sourced from PubChem (CID 69312457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).