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

C22H18FN5O2S — CID 137429444

IUPAC7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C22H18FN5O2S/c23-14-4-3-5-15(12-14)27-8-10-28(11-9-27)22(30)16-13-31-19-18(16)25-20(26-21(19)29)17-6-1-2-7-24-17/h1-7,12-13H,8-11H2,(H,25,26,29)
InChIKeyLYMGNAHIFMBMND-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.15
Rot. Bonds3

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

7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429444) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is 7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429444
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC Name7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C22H18FN5O2S/c23-14-4-3-5-15(12-14)27-8-10-28(11-9-27)22(30)16-13-31-19-18(16)25-20(26-21(19)29)17-6-1-2-7-24-17/h1-7,12-13H,8-11H2,(H,25,26,29)
InChIKeyLYMGNAHIFMBMND-UHFFFAOYSA-N
XLogP3.15
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429444) is 7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(c2cccc(F)c2)CC1.
What is the InChIKey of 7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is LYMGNAHIFMBMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-14-4-3-5-15(12-14)27-8-10-28(11-9-27)22(30)16-13-31-19-18(16)25-20(26-21(19)29)17-6-1-2-7-24-17/h1-7,12-13H,8-11H2,(H,25,26,29).
What are the key properties of 7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 435.48 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).