7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one

C31H21FN10O2S2 — CID 164585077

IUPAC7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCn1cc(Cc2cccnc2-c2csc3c(=O)[nH]c(-c4nccn4C)nc23)nc1-c1nc2c(-c3ncccc3F)csc2c(=O)[nH]1
InChIInChI=1S/C31H21FN10O2S2/c1-41-10-9-35-28(41)26-37-22-17(13-45-24(22)30(43)39-26)20-15(5-3-7-33-20)11-16-12-42(2)29(36-16)27-38-23-18(14-46-25(23)31(44)40-27)21-19(32)6-4-8-34-21/h3-10,12-14H,11H2,1-2H3,(H,37,39,43)(H,38,40,44)
InChIKeyADRVTQKKPUEDHF-UHFFFAOYSA-N
MW648.71 g/mol
LogP4.94
Rot. Bonds6

About 7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one

7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 164585077) has the molecular formula C31H21FN10O2S2 and a molecular weight of 648.71 g/mol. Its IUPAC name is 7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID164585077
Molecular FormulaC31H21FN10O2S2
Molecular Weight648.71 g/mol
Exact Mass648.13
IUPAC Name7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCn1cc(Cc2cccnc2-c2csc3c(=O)[nH]c(-c4nccn4C)nc23)nc1-c1nc2c(-c3ncccc3F)csc2c(=O)[nH]1
InChIInChI=1S/C31H21FN10O2S2/c1-41-10-9-35-28(41)26-37-22-17(13-45-24(22)30(43)39-26)20-15(5-3-7-33-20)11-16-12-42(2)29(36-16)27-38-23-18(14-46-25(23)31(44)40-27)21-19(32)6-4-8-34-21/h3-10,12-14H,11H2,1-2H3,(H,37,39,43)(H,38,40,44)
InChIKeyADRVTQKKPUEDHF-UHFFFAOYSA-N
XLogP4.94
TPSA152.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 164585077) is 7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one is Cn1cc(Cc2cccnc2-c2csc3c(=O)[nH]c(-c4nccn4C)nc23)nc1-c1nc2c(-c3ncccc3F)csc2c(=O)[nH]1.
What is the InChIKey of 7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ADRVTQKKPUEDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN10O2S2/c1-41-10-9-35-28(41)26-37-22-17(13-45-24(22)30(43)39-26)20-15(5-3-7-33-20)11-16-12-42(2)29(36-16)27-38-23-18(14-46-25(23)31(44)40-27)21-19(32)6-4-8-34-21/h3-10,12-14H,11H2,1-2H3,(H,37,39,43)(H,38,40,44).
What are the key properties of 7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 648.71 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[2-[7-(3-fluoro-2-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-1-methylimidazol-4-yl]methyl]-2-pyridinyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 164585077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).