2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one

C43H35N11O4S2 — CID 137213622

IUPAC2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1csc2c(=O)[nH]c(-c3ccc(-c4cccc(N5CCN(C(=O)c6csc7c(=O)[nH]c(-c8ccccn8)nc67)CC5)c4)cn3)nc12)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C43H35N11O4S2/c55-40-36-34(47-38(49-40)32-6-1-2-11-45-32)30(24-59-36)43(58)54-20-16-52(17-21-54)29-5-3-4-26(22-29)27-7-8-33(46-23-27)39-48-35-31(25-60-37(35)41(56)50-39)42(57)53-18-14-51(15-19-53)28-9-12-44-13-10-28/h1-13,22-25H,14-21H2,(H,47,49,55)(H,48,50,56)
InChIKeyXYKQTMALSPSCBW-UHFFFAOYSA-N
MW833.96 g/mol
LogP5.39
Rot. Bonds7

About 2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one

2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137213622) has the molecular formula C43H35N11O4S2 and a molecular weight of 833.96 g/mol. Its IUPAC name is 2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137213622
Molecular FormulaC43H35N11O4S2
Molecular Weight833.96 g/mol
Exact Mass833.23
IUPAC Name2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1csc2c(=O)[nH]c(-c3ccc(-c4cccc(N5CCN(C(=O)c6csc7c(=O)[nH]c(-c8ccccn8)nc67)CC5)c4)cn3)nc12)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C43H35N11O4S2/c55-40-36-34(47-38(49-40)32-6-1-2-11-45-32)30(24-59-36)43(58)54-20-16-52(17-21-54)29-5-3-4-26(22-29)27-7-8-33(46-23-27)39-48-35-31(25-60-37(35)41(56)50-39)42(57)53-18-14-51(15-19-53)28-9-12-44-13-10-28/h1-13,22-25H,14-21H2,(H,47,49,55)(H,48,50,56)
InChIKeyXYKQTMALSPSCBW-UHFFFAOYSA-N
XLogP5.39
TPSA177.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.96
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 137213622) is 2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=C(c1csc2c(=O)[nH]c(-c3ccc(-c4cccc(N5CCN(C(=O)c6csc7c(=O)[nH]c(-c8ccccn8)nc67)CC5)c4)cn3)nc12)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XYKQTMALSPSCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N11O4S2/c55-40-36-34(47-38(49-40)32-6-1-2-11-45-32)30(24-59-36)43(58)54-20-16-52(17-21-54)29-5-3-4-26(22-29)27-7-8-33(46-23-27)39-48-35-31(25-60-37(35)41(56)50-39)42(57)53-18-14-51(15-19-53)28-9-12-44-13-10-28/h1-13,22-25H,14-21H2,(H,47,49,55)(H,48,50,56).
What are the key properties of 2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 833.96 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137213622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).