3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C26H29N9O2 — CID 166769873

About 3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 166769873) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 166769873
• Molecular Formula: C26H29N9O2
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.24
• IUPAC Name: 3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: Cc1cc(Nc2nc(NC3CC4CCC(C3)N4C(=O)O)nc3cc(-c4cnn(C5CC5)c4)ccc23)n[nH]1
• InChI: InChI=1S/C26H29N9O2/c1-14-8-23(33-32-14)30-24-21-7-2-15(16-12-27-34(13-16)18-3-4-18)9-22(21)29-25(31-24)28-17-10-19-5-6-20(11-17)35(19)26(36)37/h2,7-9,12-13,17-20H,3-6,10-11H2,1H3,(H,36,37)(H3,28,29,30,31,32,33)
• InChIKey: IKUGLKKYUXLTNZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 136.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of 3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 166769873) is 3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for 3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for 3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1cc(Nc2nc(NC3CC4CCC(C3)N4C(=O)O)nc3cc(-c4cnn(C5CC5)c4)ccc23)n[nH]1.

What is the InChIKey of 3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is IKUGLKKYUXLTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O2/c1-14-8-23(33-32-14)30-24-21-7-2-15(16-12-27-34(13-16)18-3-4-18)9-22(21)29-25(31-24)28-17-10-19-5-6-20(11-17)35(19)26(36)37/h2,7-9,12-13,17-20H,3-6,10-11H2,1H3,(H,36,37)(H3,28,29,30,31,32,33).

What are the key properties of 3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 499.58 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 166769873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).