[(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

C27H31N7O2S — CID 134539799

About [(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

[(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 (PubChem CID 134539799) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 134539799
• Molecular Formula: C27H31N7O2S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.23
• IUPAC Name: [(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
• SMILES: CC(C)(O)CNc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)NC3)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
• InChI: InChI=1S/C27H31N7O2S/c1-27(2,36)16-29-24-11-18(26(35)33-14-17-5-6-19(15-33)28-12-17)10-22(31-24)20-13-30-34-8-7-21(32-25(20)34)23-4-3-9-37-23/h3-4,7-11,13,17,19,28,36H,5-6,12,14-16H2,1-2H3,(H,29,31)/t17-,19-/m0/s1
• InChIKey: ZKEYNCVPPSMBKW-HKUYNNGSSA-N
• XLogP: 3.53
• TPSA: 107.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(C)(O)CNc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)NC3)cc(-c2cnn3ccc(-c4cccs4)nc23)n1.

What is the InChIKey of [(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?

The InChIKey is ZKEYNCVPPSMBKW-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-27(2,36)16-29-24-11-18(26(35)33-14-17-5-6-19(15-33)28-12-17)10-22(31-24)20-13-30-34-8-7-21(32-25(20)34)23-4-3-9-37-23/h3-4,7-11,13,17,19,28,36H,5-6,12,14-16H2,1-2H3,(H,29,31)/t17-,19-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 517.66 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 134539799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).