5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine

C26H25N5O3S — CID 158920353

About 5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine

5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine (PubChem CID 158920353) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
• PubChem CID: 158920353
• Molecular Formula: C26H25N5O3S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.17
• IUPAC Name: 5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
• SMILES: [C-]#[N+]c1cccc(Cc2cc(Nc3ccc([C@@H]4CCCO4)cc3S(C)(=O)=O)c3c(n2)CC(C)=N3)n1
• InChI: InChI=1S/C26H25N5O3S/c1-16-12-21-26(28-16)22(15-19(29-21)14-18-6-4-8-25(27-2)30-18)31-20-10-9-17(23-7-5-11-34-23)13-24(20)35(3,32)33/h4,6,8-10,13,15,23H,5,7,11-12,14H2,1,3H3,(H,29,31)/t23-/m0/s1
• InChIKey: LUZVAQCZLWMUKQ-QHCPKHFHSA-N
• XLogP: 5.27
• TPSA: 97.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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 5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?

The IUPAC name of 5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine (CID 158920353) is 5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine.

What is the SMILES notation for 5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?

The canonical SMILES for 5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine is [C-]#[N+]c1cccc(Cc2cc(Nc3ccc([C@@H]4CCCO4)cc3S(C)(=O)=O)c3c(n2)CC(C)=N3)n1.

What is the InChIKey of 5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?

The InChIKey is LUZVAQCZLWMUKQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-16-12-21-26(28-16)22(15-19(29-21)14-18-6-4-8-25(27-2)30-18)31-20-10-9-17(23-7-5-11-34-23)13-24(20)35(3,32)33/h4,6,8-10,13,15,23H,5,7,11-12,14H2,1,3H3,(H,29,31)/t23-/m0/s1.

What are the key properties of 5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?

5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine has a molecular weight of 487.59 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine is sourced from PubChem (CID 158920353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).