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

C23H25FN6O3S — CID 1265909

IUPAC8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@@H](C)c4ccc(F)cc4)CC3)nc21
InChIInChI=1S/C23H25FN6O3S/c1-3-28-13-18(21(32)33)19(31)17-12-25-22(27-20(17)28)29-8-10-30(11-9-29)23(34)26-14(2)15-4-6-16(24)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3,(H,26,34)(H,32,33)/t14-/m0/s1
InChIKeyYCNIRJILNTXZPL-AWEZNQCLSA-N
MW484.56 g/mol
LogP2.41
Rot. Bonds5

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

8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 1265909) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is 8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID1265909
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@@H](C)c4ccc(F)cc4)CC3)nc21
InChIInChI=1S/C23H25FN6O3S/c1-3-28-13-18(21(32)33)19(31)17-12-25-22(27-20(17)28)29-8-10-30(11-9-29)23(34)26-14(2)15-4-6-16(24)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3,(H,26,34)(H,32,33)/t14-/m0/s1
InChIKeyYCNIRJILNTXZPL-AWEZNQCLSA-N
XLogP2.41
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 1387411
CID 1387411
CID 1517823
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CID 1932904
CID 1932904
CID 1936909
CID 1936909
CID 1951785
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CID 45484131
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CID 45484132
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CID 45484143
CID 45484143

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 1265909) is 8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@@H](C)c4ccc(F)cc4)CC3)nc21.
What is the InChIKey of 8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is YCNIRJILNTXZPL-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-3-28-13-18(21(32)33)19(31)17-12-25-22(27-20(17)28)29-8-10-30(11-9-29)23(34)26-14(2)15-4-6-16(24)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3,(H,26,34)(H,32,33)/t14-/m0/s1.
What are the key properties of 8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 484.56 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 1265909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).