N,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide

C54H58N12OS2 — CID 129301476

IUPACN,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCN(c2nc(-c3cccc(C(CN4CCN(c5nc(-c6ccccn6)nc6scc(-c7ccccc7)c56)CC4)N4CCCC4)n3)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C54H58N12OS2/c1-3-63(4-2)46(67)35-62-28-32-66(33-29-62)52-48-41(39-18-9-6-10-19-39)37-69-54(48)60-50(58-52)44-22-15-21-42(56-44)45(64-24-13-14-25-64)34-61-26-30-65(31-27-61)51-47-40(38-16-7-5-8-17-38)36-68-53(47)59-49(57-51)43-20-11-12-23-55-43/h5-12,15-23,36-37,45H,3-4,13-14,24-35H2,1-2H3
InChIKeyMQXHMSWESKXIQJ-UHFFFAOYSA-N
MW955.27 g/mol
LogP9.10
Rot. Bonds14

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

N,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide (PubChem CID 129301476) has the molecular formula C54H58N12OS2 and a molecular weight of 955.27 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide
PubChem CID129301476
Molecular FormulaC54H58N12OS2
Molecular Weight955.27 g/mol
Exact Mass954.43
IUPAC NameN,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCN(c2nc(-c3cccc(C(CN4CCN(c5nc(-c6ccccn6)nc6scc(-c7ccccc7)c56)CC4)N4CCCC4)n3)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C54H58N12OS2/c1-3-63(4-2)46(67)35-62-28-32-66(33-29-62)52-48-41(39-18-9-6-10-19-39)37-69-54(48)60-50(58-52)44-22-15-21-42(56-44)45(64-24-13-14-25-64)34-61-26-30-65(31-27-61)51-47-40(38-16-7-5-8-17-38)36-68-53(47)59-49(57-51)43-20-11-12-23-55-43/h5-12,15-23,36-37,45H,3-4,13-14,24-35H2,1-2H3
InChIKeyMQXHMSWESKXIQJ-UHFFFAOYSA-N
XLogP9.10
TPSA113.85 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.27
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide (CID 129301476) is N,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide is CCN(CC)C(=O)CN1CCN(c2nc(-c3cccc(C(CN4CCN(c5nc(-c6ccccn6)nc6scc(-c7ccccc7)c56)CC4)N4CCCC4)n3)nc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The InChIKey is MQXHMSWESKXIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N12OS2/c1-3-63(4-2)46(67)35-62-28-32-66(33-29-62)52-48-41(39-18-9-6-10-19-39)37-69-54(48)60-50(58-52)44-22-15-21-42(56-44)45(64-24-13-14-25-64)34-61-26-30-65(31-27-61)51-47-40(38-16-7-5-8-17-38)36-68-53(47)59-49(57-51)43-20-11-12-23-55-43/h5-12,15-23,36-37,45H,3-4,13-14,24-35H2,1-2H3.
What are the key properties of N,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide?
N,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide has a molecular weight of 955.27 g/mol, XLogP of 9.10, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[5-phenyl-2-[6-[2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethyl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 129301476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).