N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine

C48H46N10O2S3 — CID 146521536

IUPACN-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2nc(-c3cccc(C4CCCN4CCN4CCN(c5nc(-c6ccccn6)nc6scc(-c7ccccc7)c56)CC4)n3)nc3scc(-c4ccccc4)c23)C1
InChIInChI=1S/C48H46N10O2S3/c59-63(60)28-19-34(31-63)50-45-41-35(32-11-3-1-4-12-32)29-61-47(41)55-44(52-45)39-17-9-16-37(51-39)40-18-10-21-57(40)25-22-56-23-26-58(27-24-56)46-42-36(33-13-5-2-6-14-33)30-62-48(42)54-43(53-46)38-15-7-8-20-49-38/h1-9,11-17,20,29-30,34,40H,10,18-19,21-28,31H2,(H,50,52,55)
InChIKeyILLMQKMTSUFTHG-UHFFFAOYSA-N
MW891.17 g/mol
LogP8.71
Rot. Bonds11

About N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine

N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 146521536) has the molecular formula C48H46N10O2S3 and a molecular weight of 891.17 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID146521536
Molecular FormulaC48H46N10O2S3
Molecular Weight891.17 g/mol
Exact Mass890.30
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2nc(-c3cccc(C4CCCN4CCN4CCN(c5nc(-c6ccccn6)nc6scc(-c7ccccc7)c56)CC4)n3)nc3scc(-c4ccccc4)c23)C1
InChIInChI=1S/C48H46N10O2S3/c59-63(60)28-19-34(31-63)50-45-41-35(32-11-3-1-4-12-32)29-61-47(41)55-44(52-45)39-17-9-16-37(51-39)40-18-10-21-57(40)25-22-56-23-26-58(27-24-56)46-42-36(33-13-5-2-6-14-33)30-62-48(42)54-43(53-46)38-15-7-8-20-49-38/h1-9,11-17,20,29-30,34,40H,10,18-19,21-28,31H2,(H,50,52,55)
InChIKeyILLMQKMTSUFTHG-UHFFFAOYSA-N
XLogP8.71
TPSA133.23 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.17
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine (CID 146521536) is N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine is O=S1(=O)CCC(Nc2nc(-c3cccc(C4CCCN4CCN4CCN(c5nc(-c6ccccn6)nc6scc(-c7ccccc7)c56)CC4)n3)nc3scc(-c4ccccc4)c23)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ILLMQKMTSUFTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N10O2S3/c59-63(60)28-19-34(31-63)50-45-41-35(32-11-3-1-4-12-32)29-61-47(41)55-44(52-45)39-17-9-16-37(51-39)40-18-10-21-57(40)25-22-56-23-26-58(27-24-56)46-42-36(33-13-5-2-6-14-33)30-62-48(42)54-43(53-46)38-15-7-8-20-49-38/h1-9,11-17,20,29-30,34,40H,10,18-19,21-28,31H2,(H,50,52,55).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 891.17 g/mol, XLogP of 8.71, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 146521536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).