6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

C25H26N6O3S — CID 67294817

IUPAC6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1c(C2CC3COCC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C25H26N6O3S/c1-35(32,33)23-22(17-9-18-13-34-14-19(10-17)29-18)30-25-20(12-28-31(25)24(23)26)16-7-8-21(27-11-16)15-5-3-2-4-6-15/h2-8,11-12,17-19,29H,9-10,13-14,26H2,1H3
InChIKeyLGAISIXQBIQHKA-UHFFFAOYSA-N
MW490.59 g/mol
LogP2.68
Rot. Bonds4

About 6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 67294817) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID67294817
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1c(C2CC3COCC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C25H26N6O3S/c1-35(32,33)23-22(17-9-18-13-34-14-19(10-17)29-18)30-25-20(12-28-31(25)24(23)26)16-7-8-21(27-11-16)15-5-3-2-4-6-15/h2-8,11-12,17-19,29H,9-10,13-14,26H2,1H3
InChIKeyLGAISIXQBIQHKA-UHFFFAOYSA-N
XLogP2.68
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 67294817) is 6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)c1c(C2CC3COCC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LGAISIXQBIQHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-35(32,33)23-22(17-9-18-13-34-14-19(10-17)29-18)30-25-20(12-28-31(25)24(23)26)16-7-8-21(27-11-16)15-5-3-2-4-6-15/h2-8,11-12,17-19,29H,9-10,13-14,26H2,1H3.
What are the key properties of 6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?
6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 490.59 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 67294817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).