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

C22H17F2N5O2S — CID 137429353

IUPAC7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H17F2N5O2S/c23-13-4-5-17(15(24)11-13)28-7-9-29(10-8-28)22(31)14-12-32-19-18(14)26-20(27-21(19)30)16-3-1-2-6-25-16/h1-6,11-12H,7-10H2,(H,26,27,30)
InChIKeyAKLKUNBBGJANML-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.29
Rot. Bonds3

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

7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429353) has the molecular formula C22H17F2N5O2S and a molecular weight of 453.47 g/mol. Its IUPAC name is 7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429353
Molecular FormulaC22H17F2N5O2S
Molecular Weight453.47 g/mol
Exact Mass453.11
IUPAC Name7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H17F2N5O2S/c23-13-4-5-17(15(24)11-13)28-7-9-29(10-8-28)22(31)14-12-32-19-18(14)26-20(27-21(19)30)16-3-1-2-6-25-16/h1-6,11-12H,7-10H2,(H,26,27,30)
InChIKeyAKLKUNBBGJANML-UHFFFAOYSA-N
XLogP3.29
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429353) is 7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(2,4-difluorophenyl)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(c2ccc(F)cc2F)CC1.
What is the InChIKey of 7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AKLKUNBBGJANML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2S/c23-13-4-5-17(15(24)11-13)28-7-9-29(10-8-28)22(31)14-12-32-19-18(14)26-20(27-21(19)30)16-3-1-2-6-25-16/h1-6,11-12H,7-10H2,(H,26,27,30).
What are the key properties of 7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 453.47 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).