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

C20H21N7O2 — CID 24774738

IUPAC3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol
SMILESCc1cc(CNc2nccc(Nc3cc(CCc4cccc(O)c4)[nH]n3)n2)on1
InChIInChI=1S/C20H21N7O2/c1-13-9-17(29-27-13)12-22-20-21-8-7-18(24-20)23-19-11-15(25-26-19)6-5-14-3-2-4-16(28)10-14/h2-4,7-11,28H,5-6,12H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyOGPIPDUZSDDBOD-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.34
Rot. Bonds8

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

3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol (PubChem CID 24774738) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol
PubChem CID24774738
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol
SMILESCc1cc(CNc2nccc(Nc3cc(CCc4cccc(O)c4)[nH]n3)n2)on1
InChIInChI=1S/C20H21N7O2/c1-13-9-17(29-27-13)12-22-20-21-8-7-18(24-20)23-19-11-15(25-26-19)6-5-14-3-2-4-16(28)10-14/h2-4,7-11,28H,5-6,12H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyOGPIPDUZSDDBOD-UHFFFAOYSA-N
XLogP3.34
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol?
The IUPAC name of 3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol (CID 24774738) is 3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol.
What is the SMILES notation for 3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol?
The canonical SMILES for 3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol is Cc1cc(CNc2nccc(Nc3cc(CCc4cccc(O)c4)[nH]n3)n2)on1.
What is the InChIKey of 3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol?
The InChIKey is OGPIPDUZSDDBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-13-9-17(29-27-13)12-22-20-21-8-7-18(24-20)23-19-11-15(25-26-19)6-5-14-3-2-4-16(28)10-14/h2-4,7-11,28H,5-6,12H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of 3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol?
3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol has a molecular weight of 391.44 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]phenol is sourced from PubChem (CID 24774738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).