6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile

C35H32N6O — CID 170546005

About 6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile

6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 170546005) has the molecular formula C35H32N6O and a molecular weight of 552.68 g/mol. Its IUPAC name is 6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile
• PubChem CID: 170546005
• Molecular Formula: C35H32N6O
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.26
• IUPAC Name: 6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile
• SMILES: Cc1ccc(C#N)c(-c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)cc2)n1
• InChI: InChI=1S/C35H32N6O/c1-21-2-3-27(17-36)33(38-21)23-5-7-24(8-6-23)34-32-15-28(18-37-35(32)40-39-34)26-9-4-22-10-12-29(13-11-25(22)14-26)41-30-16-31(41)20-42-19-30/h2-9,14-15,18,29-31H,10-13,16,19-20H2,1H3,(H,37,39,40)/t29-,30?,31?/m0/s1
• InChIKey: CXJGRPISVBBJTL-LRBNCQHVSA-N
• XLogP: 6.25
• TPSA: 90.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile?

The IUPAC name of 6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile (CID 170546005) is 6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile is Cc1ccc(C#N)c(-c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)cc2)n1.

What is the InChIKey of 6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile?

The InChIKey is CXJGRPISVBBJTL-LRBNCQHVSA-N. The full InChI is InChI=1S/C35H32N6O/c1-21-2-3-27(17-36)33(38-21)23-5-7-24(8-6-23)34-32-15-28(18-37-35(32)40-39-34)26-9-4-22-10-12-29(13-11-25(22)14-26)41-30-16-31(41)20-42-19-30/h2-9,14-15,18,29-31H,10-13,16,19-20H2,1H3,(H,37,39,40)/t29-,30?,31?/m0/s1.

What are the key properties of 6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile?

6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 552.68 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 170546005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).