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

C51H50N12O2S2 — CID 129301604

IUPACN-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide
SMILESCNC(=O)CN1CCN(c2nc(-c3cc(-c4cccc(-c5cc6c(N7CCN(CC(=O)N8CCCC8)CC7)nc(-c7ccccn7)nc6s5)c4)ccn3)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C51H50N12O2S2/c1-52-43(64)31-59-20-26-63(27-21-59)49-45-39(34-10-3-2-4-11-34)33-66-51(45)58-47(56-49)41-29-36(15-17-54-41)35-12-9-13-37(28-35)42-30-38-48(55-46(57-50(38)67-42)40-14-5-6-16-53-40)62-24-22-60(23-25-62)32-44(65)61-18-7-8-19-61/h2-6,9-17,28-30,33H,7-8,18-27,31-32H2,1H3,(H,52,64)
InChIKeyWFQSGXUPKZQOMH-UHFFFAOYSA-N
MW927.18 g/mol
LogP7.43
Rot. Bonds11

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

N-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide (PubChem CID 129301604) has the molecular formula C51H50N12O2S2 and a molecular weight of 927.18 g/mol. Its IUPAC name is N-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide
PubChem CID129301604
Molecular FormulaC51H50N12O2S2
Molecular Weight927.18 g/mol
Exact Mass926.36
IUPAC NameN-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide
SMILESCNC(=O)CN1CCN(c2nc(-c3cc(-c4cccc(-c5cc6c(N7CCN(CC(=O)N8CCCC8)CC7)nc(-c7ccccn7)nc6s5)c4)ccn3)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C51H50N12O2S2/c1-52-43(64)31-59-20-26-63(27-21-59)49-45-39(34-10-3-2-4-11-34)33-66-51(45)58-47(56-49)41-29-36(15-17-54-41)35-12-9-13-37(28-35)42-30-38-48(55-46(57-50(38)67-42)40-14-5-6-16-53-40)62-24-22-60(23-25-62)32-44(65)61-18-7-8-19-61/h2-6,9-17,28-30,33H,7-8,18-27,31-32H2,1H3,(H,52,64)
InChIKeyWFQSGXUPKZQOMH-UHFFFAOYSA-N
XLogP7.43
TPSA139.71 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.18
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze N-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[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-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide (CID 129301604) is N-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide is CNC(=O)CN1CCN(c2nc(-c3cc(-c4cccc(-c5cc6c(N7CCN(CC(=O)N8CCCC8)CC7)nc(-c7ccccn7)nc6s5)c4)ccn3)nc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of N-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The InChIKey is WFQSGXUPKZQOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50N12O2S2/c1-52-43(64)31-59-20-26-63(27-21-59)49-45-39(34-10-3-2-4-11-34)33-66-51(45)58-47(56-49)41-29-36(15-17-54-41)35-12-9-13-37(28-35)42-30-38-48(55-46(57-50(38)67-42)40-14-5-6-16-53-40)62-24-22-60(23-25-62)32-44(65)61-18-7-8-19-61/h2-6,9-17,28-30,33H,7-8,18-27,31-32H2,1H3,(H,52,64).
What are the key properties of N-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide?
N-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide has a molecular weight of 927.18 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[2-[4-[3-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 129301604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).