6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile

C29H27N7O2 — CID 177179522

About 6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile

6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile (PubChem CID 177179522) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile
• PubChem CID: 177179522
• Molecular Formula: C29H27N7O2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.22
• IUPAC Name: 6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile
• SMILES: CCc1nc2cc(O[C@H]3CCOC3)c(N)cc2c(Nc2ccc3nn(Cc4ccccn4)cc3c2)c1C#N
• InChI: InChI=1S/C29H27N7O2/c1-2-25-23(14-30)29(22-12-24(31)28(13-27(22)34-25)38-21-8-10-37-17-21)33-19-6-7-26-18(11-19)15-36(35-26)16-20-5-3-4-9-32-20/h3-7,9,11-13,15,21H,2,8,10,16-17,31H2,1H3,(H,33,34)/t21-/m0/s1
• InChIKey: HMTKVWTZCYXTCB-NRFANRHFSA-N
• XLogP: 4.96
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile (CID 177179522) is 6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile is CCc1nc2cc(O[C@H]3CCOC3)c(N)cc2c(Nc2ccc3nn(Cc4ccccn4)cc3c2)c1C#N.

What is the InChIKey of 6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile?

The InChIKey is HMTKVWTZCYXTCB-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-2-25-23(14-30)29(22-12-24(31)28(13-27(22)34-25)38-21-8-10-37-17-21)33-19-6-7-26-18(11-19)15-36(35-26)16-20-5-3-4-9-32-20/h3-7,9,11-13,15,21H,2,8,10,16-17,31H2,1H3,(H,33,34)/t21-/m0/s1.

What are the key properties of 6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile?

6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile has a molecular weight of 505.58 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 177179522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).