5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline

C₅₁H₃₁N₁₃O — CID 141213212

About 5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline

5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline (PubChem CID 141213212) has the molecular formula C₅₁H₃₁N₁₃O and a molecular weight of 841.90 g/mol. Its IUPAC name is 5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline.

Molecular Properties

• Compound Name: 5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline
• PubChem CID: 141213212
• Molecular Formula: C₅₁H₃₁N₁₃O
• Molecular Weight: 841.90 g/mol
• Exact Mass: 841.28
• IUPAC Name: 5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline
• SMILES: C1=COC(c2c(-c3cnccn3)c(-c3ncccn3)c3c(-c4ccc5ccccc5n4)nc(-c4ccn5ccccc45)c(-c4ncc5[nH]cnc5n4)c3c2-c2n[nH]c3ccccc23)C=C1
• InChI: InChI=1S/C51H31N13O/c1-3-12-32-29(10-1)16-17-34(59-32)48-43-41(45(51-56-27-36-49(61-51)58-28-57-36)46(60-48)31-18-24-64-23-7-5-14-37(31)64)42(47-30-11-2-4-13-33(30)62-63-47)40(38-15-6-8-25-65-38)39(35-26-52-21-22-53-35)44(43)50-54-19-9-20-55-50/h1-28,38H,(H,62,63)(H,56,57,58,61)
• InChIKey: KLQSJRHGUZJRQP-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 174.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.90
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline?

The IUPAC name of 5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline (CID 141213212) is 5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline.

What is the SMILES notation for 5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline?

The canonical SMILES for 5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline is C1=COC(c2c(-c3cnccn3)c(-c3ncccn3)c3c(-c4ccc5ccccc5n4)nc(-c4ccn5ccccc45)c(-c4ncc5[nH]cnc5n4)c3c2-c2n[nH]c3ccccc23)C=C1.

What is the InChIKey of 5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline?

The InChIKey is KLQSJRHGUZJRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N13O/c1-3-12-32-29(10-1)16-17-34(59-32)48-43-41(45(51-56-27-36-49(61-51)58-28-57-36)46(60-48)31-18-24-64-23-7-5-14-37(31)64)42(47-30-11-2-4-13-33(30)62-63-47)40(38-15-6-8-25-65-38)39(35-26-52-21-22-53-35)44(43)50-54-19-9-20-55-50/h1-28,38H,(H,62,63)(H,56,57,58,61).

What are the key properties of 5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline?

5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline has a molecular weight of 841.90 g/mol, XLogP of 10.30, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline is sourced from PubChem (CID 141213212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141213212 — identifiers, structure, computed properties (public domain)

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