3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea

C21H25N5O4S — CID 88994304

IUPAC3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
SMILESCCOCOCc1ccc(-c2cnc3ccc(N(S)C(=O)NC4CCCC4)nc3n2)o1
InChIInChI=1S/C21H25N5O4S/c1-2-28-13-29-12-15-7-9-18(30-15)17-11-22-16-8-10-19(25-20(16)24-17)26(31)21(27)23-14-5-3-4-6-14/h7-11,14,31H,2-6,12-13H2,1H3,(H,23,27)
InChIKeyZVHDYNSEAIBCGR-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.10
Rot. Bonds8

About 3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea

3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea (PubChem CID 88994304) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea.

Molecular Properties

Compound Name3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
PubChem CID88994304
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
SMILESCCOCOCc1ccc(-c2cnc3ccc(N(S)C(=O)NC4CCCC4)nc3n2)o1
InChIInChI=1S/C21H25N5O4S/c1-2-28-13-29-12-15-7-9-18(30-15)17-11-22-16-8-10-19(25-20(16)24-17)26(31)21(27)23-14-5-3-4-6-14/h7-11,14,31H,2-6,12-13H2,1H3,(H,23,27)
InChIKeyZVHDYNSEAIBCGR-UHFFFAOYSA-N
XLogP4.10
TPSA102.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
The IUPAC name of 3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea (CID 88994304) is 3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea.
What is the SMILES notation for 3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
The canonical SMILES for 3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea is CCOCOCc1ccc(-c2cnc3ccc(N(S)C(=O)NC4CCCC4)nc3n2)o1.
What is the InChIKey of 3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
The InChIKey is ZVHDYNSEAIBCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-2-28-13-29-12-15-7-9-18(30-15)17-11-22-16-8-10-19(25-20(16)24-17)26(31)21(27)23-14-5-3-4-6-14/h7-11,14,31H,2-6,12-13H2,1H3,(H,23,27).
What are the key properties of 3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea has a molecular weight of 443.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea is sourced from PubChem (CID 88994304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).