4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol

C22H28N4O3 — CID 142129376

IUPAC4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol
SMILESCc1cc2ncc(C(C)(O)NC3CCC(c4ccc(O)cc4O)CC3)c(C)n2n1
InChIInChI=1S/C22H28N4O3/c1-13-10-21-23-12-19(14(2)26(21)25-13)22(3,29)24-16-6-4-15(5-7-16)18-9-8-17(27)11-20(18)28/h8-12,15-16,24,27-29H,4-7H2,1-3H3
InChIKeyKHCRUZPAHCLIGX-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.24
Rot. Bonds4

About 4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol

4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol (PubChem CID 142129376) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol
PubChem CID142129376
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol
SMILESCc1cc2ncc(C(C)(O)NC3CCC(c4ccc(O)cc4O)CC3)c(C)n2n1
InChIInChI=1S/C22H28N4O3/c1-13-10-21-23-12-19(14(2)26(21)25-13)22(3,29)24-16-6-4-15(5-7-16)18-9-8-17(27)11-20(18)28/h8-12,15-16,24,27-29H,4-7H2,1-3H3
InChIKeyKHCRUZPAHCLIGX-UHFFFAOYSA-N
XLogP3.24
TPSA102.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol?
The IUPAC name of 4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol (CID 142129376) is 4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol?
The canonical SMILES for 4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol is Cc1cc2ncc(C(C)(O)NC3CCC(c4ccc(O)cc4O)CC3)c(C)n2n1.
What is the InChIKey of 4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol?
The InChIKey is KHCRUZPAHCLIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-13-10-21-23-12-19(14(2)26(21)25-13)22(3,29)24-16-6-4-15(5-7-16)18-9-8-17(27)11-20(18)28/h8-12,15-16,24,27-29H,4-7H2,1-3H3.
What are the key properties of 4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol?
4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol has a molecular weight of 396.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-1-hydroxyethyl]amino]cyclohexyl]benzene-1,3-diol is sourced from PubChem (CID 142129376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).