3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol

C21H22N6O — CID 56701452

IUPAC3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol
SMILESCc1cc(C)n2ncc(CN3CCc4[nH]cnc4C3c3cccc(O)c3)c2n1
InChIInChI=1S/C21H22N6O/c1-13-8-14(2)27-21(25-13)16(10-24-27)11-26-7-6-18-19(23-12-22-18)20(26)15-4-3-5-17(28)9-15/h3-5,8-10,12,20,28H,6-7,11H2,1-2H3,(H,22,23)
InChIKeyXYPLMLMVIHPQKI-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.92
Rot. Bonds3

About 3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol

3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol (PubChem CID 56701452) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol.

Molecular Properties

Compound Name3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol
PubChem CID56701452
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol
SMILESCc1cc(C)n2ncc(CN3CCc4[nH]cnc4C3c3cccc(O)c3)c2n1
InChIInChI=1S/C21H22N6O/c1-13-8-14(2)27-21(25-13)16(10-24-27)11-26-7-6-18-19(23-12-22-18)20(26)15-4-3-5-17(28)9-15/h3-5,8-10,12,20,28H,6-7,11H2,1-2H3,(H,22,23)
InChIKeyXYPLMLMVIHPQKI-UHFFFAOYSA-N
XLogP2.92
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol?
The IUPAC name of 3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol (CID 56701452) is 3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol.
What is the SMILES notation for 3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol?
The canonical SMILES for 3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol is Cc1cc(C)n2ncc(CN3CCc4[nH]cnc4C3c3cccc(O)c3)c2n1.
What is the InChIKey of 3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol?
The InChIKey is XYPLMLMVIHPQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-13-8-14(2)27-21(25-13)16(10-24-27)11-26-7-6-18-19(23-12-22-18)20(26)15-4-3-5-17(28)9-15/h3-5,8-10,12,20,28H,6-7,11H2,1-2H3,(H,22,23).
What are the key properties of 3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol?
3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol has a molecular weight of 374.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol is sourced from PubChem (CID 56701452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).