5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C40H41N14O3+ — CID 170071849

About 5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 170071849) has the molecular formula C40H41N14O3+ and a molecular weight of 765.86 g/mol. Its IUPAC name is 5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• PubChem CID: 170071849
• Molecular Formula: C40H41N14O3+
• Molecular Weight: 765.86 g/mol
• Exact Mass: 765.35
• IUPAC Name: 5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• SMILES: COc1cccc(O[C@@H]2CCC[C@H](N)C2)c1-c1cc(Nc2cnc(C#N)cn2)[n+](N[C@@H]2CC[C@H](Oc3ccccc3-c3cc(Nc4cnc(C#N)cn4)n[nH]3)C2)[nH]1
• InChI: InChI=1S/C40H40N14O3/c1-55-34-10-5-11-35(57-28-7-4-6-24(43)14-28)40(34)32-17-39(49-38-23-45-27(19-42)21-47-38)54(53-32)52-25-12-13-29(15-25)56-33-9-3-2-8-30(33)31-16-36(51-50-31)48-37-22-44-26(18-41)20-46-37/h2-3,5,8-11,16-17,20-25,28-29,52H,4,6-7,12-15,43H2,1H3,(H3,44,45,46,47,48,49,50,51,53)/p+1/t24-,25+,28+,29-/m0/s1
• InChIKey: IDIULMCGKCAPCP-QEJHQWKJSA-O
• XLogP: 5.37
• TPSA: 237.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	765.86
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 170071849) is 5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cccc(O[C@@H]2CCC[C@H](N)C2)c1-c1cc(Nc2cnc(C#N)cn2)[n+](N[C@@H]2CC[C@H](Oc3ccccc3-c3cc(Nc4cnc(C#N)cn4)n[nH]3)C2)[nH]1.

What is the InChIKey of 5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The InChIKey is IDIULMCGKCAPCP-QEJHQWKJSA-O. The full InChI is InChI=1S/C40H40N14O3/c1-55-34-10-5-11-35(57-28-7-4-6-24(43)14-28)40(34)32-17-39(49-38-23-45-27(19-42)21-47-38)54(53-32)52-25-12-13-29(15-25)56-33-9-3-2-8-30(33)31-16-36(51-50-31)48-37-22-44-26(18-41)20-46-37/h2-3,5,8-11,16-17,20-25,28-29,52H,4,6-7,12-15,43H2,1H3,(H3,44,45,46,47,48,49,50,51,53)/p+1/t24-,25+,28+,29-/m0/s1.

What are the key properties of 5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 765.86 g/mol, XLogP of 5.37, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[2-[(1S,3R)-3-[[5-[2-[(1R,3S)-3-aminocyclohexyl]oxy-6-methoxyphenyl]-3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-2-ium-2-yl]amino]cyclopentyl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 170071849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).