3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone

C23H22N6OS — CID 134554023

IUPAC3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
SMILESO=C(c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)N1CC2CCC(C1)NC2
InChIInChI=1S/C23H22N6OS/c30-23(28-13-15-3-4-17(14-28)25-11-15)16-5-7-24-20(10-16)18-12-26-29-8-6-19(27-22(18)29)21-2-1-9-31-21/h1-2,5-10,12,15,17,25H,3-4,11,13-14H2
InChIKeyWXWFTFUMVDCTLF-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.34
Rot. Bonds3

About 3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone

3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone (PubChem CID 134554023) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
PubChem CID134554023
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
SMILESO=C(c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)N1CC2CCC(C1)NC2
InChIInChI=1S/C23H22N6OS/c30-23(28-13-15-3-4-17(14-28)25-11-15)16-5-7-24-20(10-16)18-12-26-29-8-6-19(27-22(18)29)21-2-1-9-31-21/h1-2,5-10,12,15,17,25H,3-4,11,13-14H2
InChIKeyWXWFTFUMVDCTLF-UHFFFAOYSA-N
XLogP3.34
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[2-[(2-hydroxy-2-methylpropyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
CID 134539799
3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-[2-imidazol-1-ylethyl(methyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
CID 134540024
N-methyl-N-[(5-methylpiperidin-2-yl)methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134558476
(4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
CID 153180581
N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539764
9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
CID 142366057
4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one
CID 157336470
2-(2-oxoimidazolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
CID 134574413
N-[(2S)-2-(diethylamino)propyl]-2-(1,3-oxazol-2-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539753
N-[(2S)-2-(diethylamino)propyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134540172
methyl 2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylate
CID 134558467
(4-phenylpiperazin-1-yl)-(2-thiophen-2-yl-4-pyridinyl)methanone
CID 53036756

Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
The IUPAC name of 3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone (CID 134554023) is 3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone.
What is the SMILES notation for 3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
The canonical SMILES for 3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone is O=C(c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)N1CC2CCC(C1)NC2.
What is the InChIKey of 3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
The InChIKey is WXWFTFUMVDCTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c30-23(28-13-15-3-4-17(14-28)25-11-15)16-5-7-24-20(10-16)18-12-26-29-8-6-19(27-22(18)29)21-2-1-9-31-21/h1-2,5-10,12,15,17,25H,3-4,11,13-14H2.
What are the key properties of 3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone has a molecular weight of 430.54 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 134554023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).