5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C23H22FN5OS — CID 16576273

IUPAC5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(Cc3ccccn3)CC2)nc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C23H22FN5OS/c24-17-6-4-16(5-7-17)19-15-31-23-21(19)22(30)26-20(27-23)14-29-11-9-28(10-12-29)13-18-3-1-2-8-25-18/h1-8,15H,9-14H2,(H,26,27,30)
InChIKeyVLXQOIWNTRGTTQ-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.50
Rot. Bonds5

About 5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 16576273) has the molecular formula C23H22FN5OS and a molecular weight of 435.53 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID16576273
Molecular FormulaC23H22FN5OS
Molecular Weight435.53 g/mol
Exact Mass435.15
IUPAC Name5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(Cc3ccccn3)CC2)nc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C23H22FN5OS/c24-17-6-4-16(5-7-17)19-15-31-23-21(19)22(30)26-20(27-23)14-29-11-9-28(10-12-29)13-18-3-1-2-8-25-18/h1-8,15H,9-14H2,(H,26,27,30)
InChIKeyVLXQOIWNTRGTTQ-UHFFFAOYSA-N
XLogP3.50
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 16576273) is 5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCN(Cc3ccccn3)CC2)nc2scc(-c3ccc(F)cc3)c12.
What is the InChIKey of 5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VLXQOIWNTRGTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5OS/c24-17-6-4-16(5-7-17)19-15-31-23-21(19)22(30)26-20(27-23)14-29-11-9-28(10-12-29)13-18-3-1-2-8-25-18/h1-8,15H,9-14H2,(H,26,27,30).
What are the key properties of 5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 435.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16576273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).