2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C22H26N6O3S — CID 98065056

IUPAC2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@@H]4C[C@H]5C=C[C@H]4C5)CC3)nc21
InChIInChI=1S/C22H26N6O3S/c1-2-26-12-16(20(30)31)18(29)15-11-23-21(25-19(15)26)27-5-7-28(8-6-27)22(32)24-17-10-13-3-4-14(17)9-13/h3-4,11-14,17H,2,5-10H2,1H3,(H,24,32)(H,30,31)/t13-,14-,17+/m0/s1
InChIKeyKJMQLSRJJACBDU-GRDNDAEWSA-N
MW454.56 g/mol
LogP1.47
Rot. Bonds4

About 2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 98065056) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID98065056
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@@H]4C[C@H]5C=C[C@H]4C5)CC3)nc21
InChIInChI=1S/C22H26N6O3S/c1-2-26-12-16(20(30)31)18(29)15-11-23-21(25-19(15)26)27-5-7-28(8-6-27)22(32)24-17-10-13-3-4-14(17)9-13/h3-4,11-14,17H,2,5-10H2,1H3,(H,24,32)(H,30,31)/t13-,14-,17+/m0/s1
InChIKeyKJMQLSRJJACBDU-GRDNDAEWSA-N
XLogP1.47
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 1265909
2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 45484182
2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 4976540
8-ethyl-5-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 45484132
8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 4916093
8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 123771423
2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 158052632
2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 56962891
8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 2967744
8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 5300420
8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4248600
8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;2-hydroxy-2-phenylacetic acid
CID 174466168

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 98065056) is 2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@@H]4C[C@H]5C=C[C@H]4C5)CC3)nc21.
What is the InChIKey of 2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is KJMQLSRJJACBDU-GRDNDAEWSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-2-26-12-16(20(30)31)18(29)15-11-23-21(25-19(15)26)27-5-7-28(8-6-27)22(32)24-17-10-13-3-4-14(17)9-13/h3-4,11-14,17H,2,5-10H2,1H3,(H,24,32)(H,30,31)/t13-,14-,17+/m0/s1.
What are the key properties of 2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 454.56 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 98065056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).