1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol

C23H31N5O — CID 46960457

IUPAC1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol
SMILESCc1nc2cc(C(C)(C)C)nn2c(N2CCCC(O)(c3cccnc3)CC2)c1C
InChIInChI=1S/C23H31N5O/c1-16-17(2)25-20-14-19(22(3,4)5)26-28(20)21(16)27-12-7-9-23(29,10-13-27)18-8-6-11-24-15-18/h6,8,11,14-15,29H,7,9-10,12-13H2,1-5H3
InChIKeyJYZKHSWZJYBXDL-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.92
Rot. Bonds2

About 1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol

1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol (PubChem CID 46960457) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol.

Molecular Properties

Compound Name1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol
PubChem CID46960457
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol
SMILESCc1nc2cc(C(C)(C)C)nn2c(N2CCCC(O)(c3cccnc3)CC2)c1C
InChIInChI=1S/C23H31N5O/c1-16-17(2)25-20-14-19(22(3,4)5)26-28(20)21(16)27-12-7-9-23(29,10-13-27)18-8-6-11-24-15-18/h6,8,11,14-15,29H,7,9-10,12-13H2,1-5H3
InChIKeyJYZKHSWZJYBXDL-UHFFFAOYSA-N
XLogP3.92
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol?
The IUPAC name of 1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol (CID 46960457) is 1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol.
What is the SMILES notation for 1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol?
The canonical SMILES for 1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol is Cc1nc2cc(C(C)(C)C)nn2c(N2CCCC(O)(c3cccnc3)CC2)c1C.
What is the InChIKey of 1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol?
The InChIKey is JYZKHSWZJYBXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-16-17(2)25-20-14-19(22(3,4)5)26-28(20)21(16)27-12-7-9-23(29,10-13-27)18-8-6-11-24-15-18/h6,8,11,14-15,29H,7,9-10,12-13H2,1-5H3.
What are the key properties of 1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol?
1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol has a molecular weight of 393.54 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-pyridin-3-ylazepan-4-ol is sourced from PubChem (CID 46960457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).