8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C21H21FN6O3S — CID 45484143

IUPAC8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(F)c4)CC3)nc21
InChIInChI=1S/C21H21FN6O3S/c1-2-26-12-16(19(30)31)17(29)15-11-23-20(25-18(15)26)27-6-8-28(9-7-27)21(32)24-14-5-3-4-13(22)10-14/h3-5,10-12H,2,6-9H2,1H3,(H,24,32)(H,30,31)
InChIKeyVSCKKJBGMZRABM-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.17
Rot. Bonds4

About 8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 45484143) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is 8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID45484143
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Name8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(F)c4)CC3)nc21
InChIInChI=1S/C21H21FN6O3S/c1-2-26-12-16(19(30)31)17(29)15-11-23-20(25-18(15)26)27-6-8-28(9-7-27)21(32)24-14-5-3-4-13(22)10-14/h3-5,10-12H,2,6-9H2,1H3,(H,24,32)(H,30,31)
InChIKeyVSCKKJBGMZRABM-UHFFFAOYSA-N
XLogP2.17
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 45484143) is 8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(F)c4)CC3)nc21.
What is the InChIKey of 8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is VSCKKJBGMZRABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-2-26-12-16(19(30)31)17(29)15-11-23-20(25-18(15)26)27-6-8-28(9-7-27)21(32)24-14-5-3-4-13(22)10-14/h3-5,10-12H,2,6-9H2,1H3,(H,24,32)(H,30,31).
What are the key properties of 8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[4-[(3-fluorophenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 45484143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).