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

C29H31N9OS — CID 134540024

IUPAC3,6-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
SMILESCN(CCn1ccnc1)c1cc(C(=O)N2CC3CCC(C2)NC3)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIInChI=1S/C29H31N9OS/c1-35(10-11-36-9-7-30-19-36)27-14-21(29(39)37-17-20-4-5-22(18-37)31-15-20)13-25(33-27)23-16-32-38-8-6-24(34-28(23)38)26-3-2-12-40-26/h2-3,6-9,12-14,16,19-20,22,31H,4-5,10-11,15,17-18H2,1H3
InChIKeyYESSIORJZBOYQJ-UHFFFAOYSA-N
MW553.70 g/mol
LogP3.68
Rot. Bonds7

About 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

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 (PubChem CID 134540024) has the molecular formula C29H31N9OS and a molecular weight of 553.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6-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
PubChem CID134540024
Molecular FormulaC29H31N9OS
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC Name3,6-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
SMILESCN(CCn1ccnc1)c1cc(C(=O)N2CC3CCC(C2)NC3)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIInChI=1S/C29H31N9OS/c1-35(10-11-36-9-7-30-19-36)27-14-21(29(39)37-17-20-4-5-22(18-37)31-15-20)13-25(33-27)23-16-32-38-8-6-24(34-28(23)38)26-3-2-12-40-26/h2-3,6-9,12-14,16,19-20,22,31H,4-5,10-11,15,17-18H2,1H3
InChIKeyYESSIORJZBOYQJ-UHFFFAOYSA-N
XLogP3.68
TPSA96.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCn1ccnc1)c1cc(C(=O)N2CC3CCC(C2)NC3)cc(-c2cnn3ccc(-c4cccs4)nc23)n1.
What is the InChIKey of 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?
The InChIKey is YESSIORJZBOYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9OS/c1-35(10-11-36-9-7-30-19-36)27-14-21(29(39)37-17-20-4-5-22(18-37)31-15-20)13-25(33-27)23-16-32-38-8-6-24(34-28(23)38)26-3-2-12-40-26/h2-3,6-9,12-14,16,19-20,22,31H,4-5,10-11,15,17-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 553.70 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134540024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).