2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C27H29FN4O2S — CID 30740137

IUPAC2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCN(Cc3nc4sc(C)c(-c5ccc(C)cc5)c4c(=O)[nH]3)CC2)cc1F
InChIInChI=1S/C27H29FN4O2S/c1-17-4-7-20(8-5-17)24-18(2)35-27-25(24)26(33)29-23(30-27)16-32-12-10-31(11-13-32)15-19-6-9-22(34-3)21(28)14-19/h4-9,14H,10-13,15-16H2,1-3H3,(H,29,30,33)
InChIKeyKZLQFHMRZYLNAA-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.73
Rot. Bonds6

About 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 30740137) has the molecular formula C27H29FN4O2S and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID30740137
Molecular FormulaC27H29FN4O2S
Molecular Weight492.62 g/mol
Exact Mass492.20
IUPAC Name2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCN(Cc3nc4sc(C)c(-c5ccc(C)cc5)c4c(=O)[nH]3)CC2)cc1F
InChIInChI=1S/C27H29FN4O2S/c1-17-4-7-20(8-5-17)24-18(2)35-27-25(24)26(33)29-23(30-27)16-32-12-10-31(11-13-32)15-19-6-9-22(34-3)21(28)14-19/h4-9,14H,10-13,15-16H2,1-3H3,(H,29,30,33)
InChIKeyKZLQFHMRZYLNAA-UHFFFAOYSA-N
XLogP4.73
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 30740137) is 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(CN2CCN(Cc3nc4sc(C)c(-c5ccc(C)cc5)c4c(=O)[nH]3)CC2)cc1F.
What is the InChIKey of 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KZLQFHMRZYLNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2S/c1-17-4-7-20(8-5-17)24-18(2)35-27-25(24)26(33)29-23(30-27)16-32-12-10-31(11-13-32)15-19-6-9-22(34-3)21(28)14-19/h4-9,14H,10-13,15-16H2,1-3H3,(H,29,30,33).
What are the key properties of 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 492.62 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30740137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).