7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde

C19H23N7OS — CID 166871332

About 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde

7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde (PubChem CID 166871332) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde.

Molecular Properties

• Compound Name: 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
• PubChem CID: 166871332
• Molecular Formula: C19H23N7OS
• Molecular Weight: 397.51 g/mol
• Exact Mass: 397.17
• IUPAC Name: 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
• SMILES: Cc1cc(Nc2nc(NC3CC4CC(C=O)CC(C3)N4)nc3sccc23)n[nH]1
• InChI: InChI=1S/C19H23N7OS/c1-10-4-16(26-25-10)22-17-15-2-3-28-18(15)24-19(23-17)21-14-7-12-5-11(9-27)6-13(8-14)20-12/h2-4,9,11-14,20H,5-8H2,1H3,(H3,21,22,23,24,25,26)
• InChIKey: AZSNWWLCMZFKJC-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 107.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.51
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde?

The IUPAC name of 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde (CID 166871332) is 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde.

What is the SMILES notation for 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde?

The canonical SMILES for 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde is Cc1cc(Nc2nc(NC3CC4CC(C=O)CC(C3)N4)nc3sccc23)n[nH]1.

What is the InChIKey of 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde?

The InChIKey is AZSNWWLCMZFKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS/c1-10-4-16(26-25-10)22-17-15-2-3-28-18(15)24-19(23-17)21-14-7-12-5-11(9-27)6-13(8-14)20-12/h2-4,9,11-14,20H,5-8H2,1H3,(H3,21,22,23,24,25,26).

What are the key properties of 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde?

7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde has a molecular weight of 397.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde is sourced from PubChem (CID 166871332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).