5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

C49H48N10OS2 — CID 142506958

IUPAC5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCCC(Oc5cccc(-c6nc(N7CCN(CCN8CCCC8)CC7)c7c(-c8ccccc8)csc7n6)n5)C4)c23)cc1
InChIInChI=1S/C49H48N10OS2/c1-3-13-34(14-4-1)37-32-61-48-42(37)46(58-29-27-57(28-30-58)26-25-56-22-9-10-23-56)53-45(55-48)40-19-11-20-41(51-40)60-36-17-12-24-59(31-36)47-43-38(35-15-5-2-6-16-35)33-62-49(43)54-44(52-47)39-18-7-8-21-50-39/h1-8,11,13-16,18-21,32-33,36H,9-10,12,17,22-31H2
InChIKeyNNNNPTIPTFPGQW-UHFFFAOYSA-N
MW857.13 g/mol
LogP9.42
Rot. Bonds11

About 5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 142506958) has the molecular formula C49H48N10OS2 and a molecular weight of 857.13 g/mol. Its IUPAC name is 5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID142506958
Molecular FormulaC49H48N10OS2
Molecular Weight857.13 g/mol
Exact Mass856.35
IUPAC Name5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCCC(Oc5cccc(-c6nc(N7CCN(CCN8CCCC8)CC7)c7c(-c8ccccc8)csc7n6)n5)C4)c23)cc1
InChIInChI=1S/C49H48N10OS2/c1-3-13-34(14-4-1)37-32-61-48-42(37)46(58-29-27-57(28-30-58)26-25-56-22-9-10-23-56)53-45(55-48)40-19-11-20-41(51-40)60-36-17-12-24-59(31-36)47-43-38(35-15-5-2-6-16-35)33-62-49(43)54-44(52-47)39-18-7-8-21-50-39/h1-8,11,13-16,18-21,32-33,36H,9-10,12,17,22-31H2
InChIKeyNNNNPTIPTFPGQW-UHFFFAOYSA-N
XLogP9.42
TPSA99.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.13
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[[4-(7-Benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 70693672
5,6-Dimethyl-4-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 127043635
4-[[4-(7-Benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70693667
5-(2-Ethoxy-3-pyridinyl)-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 89579514
5-(2-Methoxy-3-pyridinyl)-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 89579597
5-(2-Propan-2-yloxy-3-pyridinyl)-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 89579682
5-(2-Methoxy-3-pyridinyl)-4-[3-(2-pyrrolidin-1-ylethoxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine
CID 89579800
5-Phenyl-4-[4-(pyridin-3-yloxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 89579852
4-[[3-(7-Benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole
CID 70687414
3-[4-(4-Methoxyphenyl)piperazin-1-yl]-5-pyridin-2-yl-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraene
CID 72196913
4-[[4-[7-(2-Phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70689471
2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypyridin-2-yl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine
CID 142506349

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 142506958) is 5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is c1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCCC(Oc5cccc(-c6nc(N7CCN(CCN8CCCC8)CC7)c7c(-c8ccccc8)csc7n6)n5)C4)c23)cc1.
What is the InChIKey of 5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is NNNNPTIPTFPGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N10OS2/c1-3-13-34(14-4-1)37-32-61-48-42(37)46(58-29-27-57(28-30-58)26-25-56-22-9-10-23-56)53-45(55-48)40-19-11-20-41(51-40)60-36-17-12-24-59(31-36)47-43-38(35-15-5-2-6-16-35)33-62-49(43)54-44(52-47)39-18-7-8-21-50-39/h1-8,11,13-16,18-21,32-33,36H,9-10,12,17,22-31H2.
What are the key properties of 5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 857.13 g/mol, XLogP of 9.42, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 142506958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).