1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea

C21H24N6O4S — CID 87653705

IUPAC1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
SMILESCOc1cc(Nc2cnc3ccc(NC(=O)N(S)C4CCC4)nc3n2)cc(OC)c1OC
InChIInChI=1S/C21H24N6O4S/c1-29-15-9-12(10-16(30-2)19(15)31-3)23-18-11-22-14-7-8-17(24-20(14)25-18)26-21(28)27(32)13-5-4-6-13/h7-11,13,32H,4-6H2,1-3H3,(H2,23,24,25,26,28)
InChIKeyPFWFDFKVRUTJKC-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.03
Rot. Bonds7

About 1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea

1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea (PubChem CID 87653705) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is 1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea.

Molecular Properties

Compound Name1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
PubChem CID87653705
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
SMILESCOc1cc(Nc2cnc3ccc(NC(=O)N(S)C4CCC4)nc3n2)cc(OC)c1OC
InChIInChI=1S/C21H24N6O4S/c1-29-15-9-12(10-16(30-2)19(15)31-3)23-18-11-22-14-7-8-17(24-20(14)25-18)26-21(28)27(32)13-5-4-6-13/h7-11,13,32H,4-6H2,1-3H3,(H2,23,24,25,26,28)
InChIKeyPFWFDFKVRUTJKC-UHFFFAOYSA-N
XLogP4.03
TPSA110.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 87656055
1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 87656311
3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid
CID 140542166
1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 140542165
1-cyclopentyl-3-[3-(furan-3-yl)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88994409
N-[5-(3,4,5-trimethoxyanilino)-2-pyridinyl]cyclobutanecarboxamide
CID 113036526
1-ethyl-3-[3-(3-methoxy-4-methylanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 58881846
1-cyclopropyl-3-[3-[5-(hydroxymethyl)thiophen-3-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88993987
1-[3-(3,5-dimethylanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylurea
CID 58881935
N-[4-(3,4,5-trimethoxyanilino)phenyl]cyclobutanecarboxamide
CID 112989494
N-[4-[[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]amino]phenyl]acetamide
CID 24879331
N-[5-(3,4,5-trimethoxyanilino)-2-pyridinyl]propanamide
CID 113036500

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea?
The IUPAC name of 1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea (CID 87653705) is 1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea.
What is the SMILES notation for 1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea?
The canonical SMILES for 1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea is COc1cc(Nc2cnc3ccc(NC(=O)N(S)C4CCC4)nc3n2)cc(OC)c1OC.
What is the InChIKey of 1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea?
The InChIKey is PFWFDFKVRUTJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-29-15-9-12(10-16(30-2)19(15)31-3)23-18-11-22-14-7-8-17(24-20(14)25-18)26-21(28)27(32)13-5-4-6-13/h7-11,13,32H,4-6H2,1-3H3,(H2,23,24,25,26,28).
What are the key properties of 1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea?
1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea has a molecular weight of 456.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea is sourced from PubChem (CID 87653705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).