7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane

C₃₁H₄₂N₈O₂S₂ — CID 160642562

About 7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane

7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane (PubChem CID 160642562) has the molecular formula C₃₁H₄₂N₈O₂S₂ and a molecular weight of 622.87 g/mol. Its IUPAC name is 7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane.

Molecular Properties

• Compound Name: 7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane
• PubChem CID: 160642562
• Molecular Formula: C₃₁H₄₂N₈O₂S₂
• Molecular Weight: 622.87 g/mol
• Exact Mass: 622.29
• IUPAC Name: 7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)C[C@@H]1C.S.S
• InChI: InChI=1S/C31H38N8O2.2H2S/c1-5-28(40)39-14-13-38(17-21(39)3)30-23-10-12-37(29-20(2)8-9-26-25(29)16-33-35-26)18-27(23)34-31(24(30)15-32)41-19-22-7-6-11-36(22)4;;/h5,8-9,16,21-22H,1,6-7,10-14,17-19H2,2-4H3,(H,33,35);2*1H2/t21-,22-;;/m0../s1
• InChIKey: RJJFRNNIYDUXSH-IXOXMDGESA-N
• XLogP: 3.62
• TPSA: 104.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.87
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane?

The IUPAC name of 7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane (CID 160642562) is 7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane.

What is the SMILES notation for 7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane?

The canonical SMILES for 7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane is C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)C[C@@H]1C.S.S.

What is the InChIKey of 7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane?

The InChIKey is RJJFRNNIYDUXSH-IXOXMDGESA-N. The full InChI is InChI=1S/C31H38N8O2.2H2S/c1-5-28(40)39-14-13-38(17-21(39)3)30-23-10-12-37(29-20(2)8-9-26-25(29)16-33-35-26)18-27(23)34-31(24(30)15-32)41-19-22-7-6-11-36(22)4;;/h5,8-9,16,21-22H,1,6-7,10-14,17-19H2,2-4H3,(H,33,35);2*1H2/t21-,22-;;/m0../s1.

What are the key properties of 7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane?

7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane has a molecular weight of 622.87 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane is sourced from PubChem (CID 160642562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160642562 — identifiers, structure, computed properties (public domain)

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