7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

C23H20FN5O3S — CID 137429604

IUPAC7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(F)ccc1N1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1
InChIInChI=1S/C23H20FN5O3S/c1-32-18-12-14(24)5-6-17(18)28-8-10-29(11-9-28)23(31)15-13-33-20-19(15)26-21(27-22(20)30)16-4-2-3-7-25-16/h2-7,12-13H,8-11H2,1H3,(H,26,27,30)
InChIKeyXAZSSVGDRMACPE-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.16
Rot. Bonds4

About 7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429604) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is 7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429604
Molecular FormulaC23H20FN5O3S
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC Name7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(F)ccc1N1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1
InChIInChI=1S/C23H20FN5O3S/c1-32-18-12-14(24)5-6-17(18)28-8-10-29(11-9-28)23(31)15-13-33-20-19(15)26-21(27-22(20)30)16-4-2-3-7-25-16/h2-7,12-13H,8-11H2,1H3,(H,26,27,30)
InChIKeyXAZSSVGDRMACPE-UHFFFAOYSA-N
XLogP3.16
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429604) is 7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is COc1cc(F)ccc1N1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.
What is the InChIKey of 7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XAZSSVGDRMACPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c1-32-18-12-14(24)5-6-17(18)28-8-10-29(11-9-28)23(31)15-13-33-20-19(15)26-21(27-22(20)30)16-4-2-3-7-25-16/h2-7,12-13H,8-11H2,1H3,(H,26,27,30).
What are the key properties of 7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 465.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).