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

C53H52N12O2S2 — CID 129298958

IUPACN-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1)NC1CC1c1cccc(-c2nc(N3CCN(CC(=O)N4CCCC4)CC3)c3c(-c4ccccc4)csc3n2)n1
InChIInChI=1S/C53H52N12O2S2/c66-44(31-61-22-26-64(27-23-61)50-46-38(35-12-3-1-4-13-35)33-68-52(46)59-48(57-50)41-16-7-8-19-54-41)56-43-30-37(43)40-17-11-18-42(55-40)49-58-51(47-39(34-69-53(47)60-49)36-14-5-2-6-15-36)65-28-24-62(25-29-65)32-45(67)63-20-9-10-21-63/h1-8,11-19,33-34,37,43H,9-10,20-32H2,(H,56,66)
InChIKeyPYSZUWRVXMCYCG-UHFFFAOYSA-N
MW953.21 g/mol
LogP7.69
Rot. Bonds12

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

N-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide (PubChem CID 129298958) has the molecular formula C53H52N12O2S2 and a molecular weight of 953.21 g/mol. Its IUPAC name is N-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
PubChem CID129298958
Molecular FormulaC53H52N12O2S2
Molecular Weight953.21 g/mol
Exact Mass952.38
IUPAC NameN-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1)NC1CC1c1cccc(-c2nc(N3CCN(CC(=O)N4CCCC4)CC3)c3c(-c4ccccc4)csc3n2)n1
InChIInChI=1S/C53H52N12O2S2/c66-44(31-61-22-26-64(27-23-61)50-46-38(35-12-3-1-4-13-35)33-68-52(46)59-48(57-50)41-16-7-8-19-54-41)56-43-30-37(43)40-17-11-18-42(55-40)49-58-51(47-39(34-69-53(47)60-49)36-14-5-2-6-15-36)65-28-24-62(25-29-65)32-45(67)63-20-9-10-21-63/h1-8,11-19,33-34,37,43H,9-10,20-32H2,(H,56,66)
InChIKeyPYSZUWRVXMCYCG-UHFFFAOYSA-N
XLogP7.69
TPSA139.71 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.21
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze N-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[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-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide (CID 129298958) is N-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1)NC1CC1c1cccc(-c2nc(N3CCN(CC(=O)N4CCCC4)CC3)c3c(-c4ccccc4)csc3n2)n1.
What is the InChIKey of N-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide?
The InChIKey is PYSZUWRVXMCYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N12O2S2/c66-44(31-61-22-26-64(27-23-61)50-46-38(35-12-3-1-4-13-35)33-68-52(46)59-48(57-50)41-16-7-8-19-54-41)56-43-30-37(43)40-17-11-18-42(55-40)49-58-51(47-39(34-69-53(47)60-49)36-14-5-2-6-15-36)65-28-24-62(25-29-65)32-45(67)63-20-9-10-21-63/h1-8,11-19,33-34,37,43H,9-10,20-32H2,(H,56,66).
What are the key properties of N-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide?
N-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide has a molecular weight of 953.21 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]cyclopropyl]-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 129298958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).