5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

C53H49N11OS2 — CID 129300916

IUPAC5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCN(CC5CCC(c6cccc(-c7nc(N8CCN(Cc9cccnc9)CC8)c8c(-c9ccccc9)csc8n7)n6)O5)CC4)c23)cc1
InChIInChI=1S/C53H49N11OS2/c1-3-12-37(13-4-1)40-34-66-52-46(40)50(57-48(59-52)43-16-7-8-22-55-43)64-29-25-62(26-30-64)33-39-19-20-45(65-39)42-17-9-18-44(56-42)49-58-51(47-41(35-67-53(47)60-49)38-14-5-2-6-15-38)63-27-23-61(24-28-63)32-36-11-10-21-54-31-36/h1-18,21-22,31,34-35,39,45H,19-20,23-30,32-33H2
InChIKeyROMURHQNFLXNFJ-UHFFFAOYSA-N
MW920.19 g/mol
LogP9.91
Rot. Bonds11

About 5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 129300916) has the molecular formula C53H49N11OS2 and a molecular weight of 920.19 g/mol. Its IUPAC name is 5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID129300916
Molecular FormulaC53H49N11OS2
Molecular Weight920.19 g/mol
Exact Mass919.36
IUPAC Name5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCN(CC5CCC(c6cccc(-c7nc(N8CCN(Cc9cccnc9)CC8)c8c(-c9ccccc9)csc8n7)n6)O5)CC4)c23)cc1
InChIInChI=1S/C53H49N11OS2/c1-3-12-37(13-4-1)40-34-66-52-46(40)50(57-48(59-52)43-16-7-8-22-55-43)64-29-25-62(26-30-64)33-39-19-20-45(65-39)42-17-9-18-44(56-42)49-58-51(47-41(35-67-53(47)60-49)38-14-5-2-6-15-38)63-27-23-61(24-28-63)32-36-11-10-21-54-31-36/h1-18,21-22,31,34-35,39,45H,19-20,23-30,32-33H2
InChIKeyROMURHQNFLXNFJ-UHFFFAOYSA-N
XLogP9.91
TPSA112.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.19
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 129300916) is 5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is c1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCN(CC5CCC(c6cccc(-c7nc(N8CCN(Cc9cccnc9)CC8)c8c(-c9ccccc9)csc8n7)n6)O5)CC4)c23)cc1.
What is the InChIKey of 5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is ROMURHQNFLXNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49N11OS2/c1-3-12-37(13-4-1)40-34-66-52-46(40)50(57-48(59-52)43-16-7-8-22-55-43)64-29-25-62(26-30-64)33-39-19-20-45(65-39)42-17-9-18-44(56-42)49-58-51(47-41(35-67-53(47)60-49)38-14-5-2-6-15-38)63-27-23-61(24-28-63)32-36-11-10-21-54-31-36/h1-18,21-22,31,34-35,39,45H,19-20,23-30,32-33H2.
What are the key properties of 5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 920.19 g/mol, XLogP of 9.91, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[6-[5-[[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]oxolan-2-yl]-2-pyridinyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 129300916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).