tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate

C21H25N7O2S — CID 88993908

IUPACtert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cnc3ccc(NC(=S)NC4CCCC4)nc3n2)cn1
InChIInChI=1S/C21H25N7O2S/c1-21(2,3)30-20(29)28-12-13(10-23-28)16-11-22-15-8-9-17(26-18(15)25-16)27-19(31)24-14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H2,24,25,26,27,31)
InChIKeyPHJUNXYYAFEUQR-UHFFFAOYSA-N
MW439.55 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate

tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate (PubChem CID 88993908) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate
PubChem CID88993908
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC Nametert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cnc3ccc(NC(=S)NC4CCCC4)nc3n2)cn1
InChIInChI=1S/C21H25N7O2S/c1-21(2,3)30-20(29)28-12-13(10-23-28)16-11-22-15-8-9-17(26-18(15)25-16)27-19(31)24-14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H2,24,25,26,27,31)
InChIKeyPHJUNXYYAFEUQR-UHFFFAOYSA-N
XLogP3.90
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate with MolForge

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Related Compounds

1-cyclopropyl-3-[3-(1-methyltriazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 88994072
3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
CID 88993990
1-cyclopentyl-3-[3-(5-propan-2-ylfuran-2-yl)pyrido[2,3-b]pyrazin-6-yl]urea
CID 70815080
tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate
CID 144521313
5-[6-(cyclopentylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid
CID 70815017
1-cyclopropyl-3-[3-(5-methylfuran-2-yl)pyrido[2,3-b]pyrazin-6-yl]urea
CID 70814979
tert-butyl N-[3-(4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]carbamate
CID 169092427
1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea
CID 66556769
1-ethyl-3-[3-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea
CID 66556950
tert-butyl 4-[4-[6-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 159468850
tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate
CID 139474896
1-cyclopentyl-3-[3-(furan-3-yl)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88994409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate (CID 88993908) is tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cnc3ccc(NC(=S)NC4CCCC4)nc3n2)cn1.
What is the InChIKey of tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate?
The InChIKey is PHJUNXYYAFEUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-21(2,3)30-20(29)28-12-13(10-23-28)16-11-22-15-8-9-17(26-18(15)25-16)27-19(31)24-14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H2,24,25,26,27,31).
What are the key properties of tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate?
tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate has a molecular weight of 439.55 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 88993908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).