7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine

C25H28N8S — CID 146259511

About 7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine

7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine (PubChem CID 146259511) has the molecular formula C25H28N8S and a molecular weight of 472.62 g/mol. Its IUPAC name is 7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine.

Molecular Properties

• Compound Name: 7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine
• PubChem CID: 146259511
• Molecular Formula: C25H28N8S
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.22
• IUPAC Name: 7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine
• SMILES: Cc1cc(Nc2cc3ncccc3c(NC3CC4CCC[C@@H](C3)N4Sc3cccnc3)n2)n[nH]1
• InChI: InChI=1S/C25H28N8S/c1-16-11-24(32-31-16)29-23-14-22-21(8-4-10-27-22)25(30-23)28-17-12-18-5-2-6-19(13-17)33(18)34-20-7-3-9-26-15-20/h3-4,7-11,14-15,17-19H,2,5-6,12-13H2,1H3,(H3,28,29,30,31,32)/t17?,18-,19?/m0/s1
• InChIKey: DXZRLRZTIGIYPF-XBMUEBEBSA-N
• XLogP: 5.30
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine?

The IUPAC name of 7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine (CID 146259511) is 7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine.

What is the SMILES notation for 7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine?

The canonical SMILES for 7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine is Cc1cc(Nc2cc3ncccc3c(NC3CC4CCC[C@@H](C3)N4Sc3cccnc3)n2)n[nH]1.

What is the InChIKey of 7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine?

The InChIKey is DXZRLRZTIGIYPF-XBMUEBEBSA-N. The full InChI is InChI=1S/C25H28N8S/c1-16-11-24(32-31-16)29-23-14-22-21(8-4-10-27-22)25(30-23)28-17-12-18-5-2-6-19(13-17)33(18)34-20-7-3-9-26-15-20/h3-4,7-11,14-15,17-19H,2,5-6,12-13H2,1H3,(H3,28,29,30,31,32)/t17?,18-,19?/m0/s1.

What are the key properties of 7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine?

7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine has a molecular weight of 472.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine is sourced from PubChem (CID 146259511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).