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

C22H18FN5O2S — CID 137429436

IUPAC7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCNC(c2ccc(F)cc2)C1
InChIInChI=1S/C22H18FN5O2S/c23-14-6-4-13(5-7-14)17-11-28(10-9-25-17)22(30)15-12-31-19-18(15)26-20(27-21(19)29)16-3-1-2-8-24-16/h1-8,12,17,25H,9-11H2,(H,26,27,29)
InChIKeyZXPZZCIFYUBYEQ-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.97
Rot. Bonds3

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

7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429436) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is 7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429436
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC Name7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCNC(c2ccc(F)cc2)C1
InChIInChI=1S/C22H18FN5O2S/c23-14-6-4-13(5-7-14)17-11-28(10-9-25-17)22(30)15-12-31-19-18(15)26-20(27-21(19)29)16-3-1-2-8-24-16/h1-8,12,17,25H,9-11H2,(H,26,27,29)
InChIKeyZXPZZCIFYUBYEQ-UHFFFAOYSA-N
XLogP2.97
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429436) is 7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[3-(4-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)N1CCNC(c2ccc(F)cc2)C1.
What is the InChIKey of 7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZXPZZCIFYUBYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-14-6-4-13(5-7-14)17-11-28(10-9-25-17)22(30)15-12-31-19-18(15)26-20(27-21(19)29)16-3-1-2-8-24-16/h1-8,12,17,25H,9-11H2,(H,26,27,29).
What are the key properties of 7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[3-(4-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 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).