3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C21H24N10 — CID 167341948

About 3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 167341948) has the molecular formula C21H24N10 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
• PubChem CID: 167341948
• Molecular Formula: C21H24N10
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.22
• IUPAC Name: 3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
• SMILES: [C-]#[N+]c1c[nH]c2nc(NC3CC4CC[C@@H](C3)N4CCC#N)nc(Nc3cc(C)[nH]n3)c12
• InChI: InChI=1S/C21H24N10/c1-12-8-17(30-29-12)26-20-18-16(23-2)11-24-19(18)27-21(28-20)25-13-9-14-4-5-15(10-13)31(14)7-3-6-22/h8,11,13-15H,3-5,7,9-10H2,1H3,(H4,24,25,26,27,28,29,30)/t13?,14-,15?/m0/s1
• InChIKey: RRHZNBOHPIYOOJ-SLTAFYQDSA-N
• XLogP: 3.60
• TPSA: 125.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The IUPAC name of 3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 167341948) is 3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

What is the SMILES notation for 3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The canonical SMILES for 3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is [C-]#[N+]c1c[nH]c2nc(NC3CC4CC[C@@H](C3)N4CCC#N)nc(Nc3cc(C)[nH]n3)c12.

What is the InChIKey of 3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The InChIKey is RRHZNBOHPIYOOJ-SLTAFYQDSA-N. The full InChI is InChI=1S/C21H24N10/c1-12-8-17(30-29-12)26-20-18-16(23-2)11-24-19(18)27-21(28-20)25-13-9-14-4-5-15(10-13)31(14)7-3-6-22/h8,11,13-15H,3-5,7,9-10H2,1H3,(H4,24,25,26,27,28,29,30)/t13?,14-,15?/m0/s1.

What are the key properties of 3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 416.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 167341948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).