1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea

C23H29N7O4S — CID 140542165

IUPAC1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea
SMILESCOc1cc(Nc2cnc3ccc(NC(=S)NC4CCN(O)C(C)C4)nc3n2)cc(OC)c1OC
InChIInChI=1S/C23H29N7O4S/c1-13-9-14(7-8-30(13)31)26-23(35)29-19-6-5-16-22(27-19)28-20(12-24-16)25-15-10-17(32-2)21(34-4)18(11-15)33-3/h5-6,10-14,31H,7-9H2,1-4H3,(H3,25,26,27,28,29,35)
InChIKeyNBRNMOSTKPQFLF-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.32
Rot. Bonds7

About 1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea

1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea (PubChem CID 140542165) has the molecular formula C23H29N7O4S and a molecular weight of 499.60 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea
PubChem CID140542165
Molecular FormulaC23H29N7O4S
Molecular Weight499.60 g/mol
Exact Mass499.20
IUPAC Name1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea
SMILESCOc1cc(Nc2cnc3ccc(NC(=S)NC4CCN(O)C(C)C4)nc3n2)cc(OC)c1OC
InChIInChI=1S/C23H29N7O4S/c1-13-9-14(7-8-30(13)31)26-23(35)29-19-6-5-16-22(27-19)28-20(12-24-16)25-15-10-17(32-2)21(34-4)18(11-15)33-3/h5-6,10-14,31H,7-9H2,1-4H3,(H3,25,26,27,28,29,35)
InChIKeyNBRNMOSTKPQFLF-UHFFFAOYSA-N
XLogP3.32
TPSA125.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid
CID 140542166
1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 87653705
1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 87656311
1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 87656055
1-ethyl-3-[3-(3-methoxy-4-methylanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 58881846
N-[5-(3,4,5-trimethoxyanilino)-2-pyridinyl]cyclobutanecarboxamide
CID 113036526
1-cyclopropyl-3-[3-(1H-imidazol-2-yl)pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 88994120
N-[4-[[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]amino]phenyl]acetamide
CID 24879331
1-(4-propan-2-ylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea
CID 100571710
1-[3-(3,5-dimethylanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylurea
CID 58881935
6-chloro-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
CID 11609049
tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate
CID 88993908

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea?
The IUPAC name of 1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea (CID 140542165) is 1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea.
What is the SMILES notation for 1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea?
The canonical SMILES for 1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea is COc1cc(Nc2cnc3ccc(NC(=S)NC4CCN(O)C(C)C4)nc3n2)cc(OC)c1OC.
What is the InChIKey of 1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea?
The InChIKey is NBRNMOSTKPQFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4S/c1-13-9-14(7-8-30(13)31)26-23(35)29-19-6-5-16-22(27-19)28-20(12-24-16)25-15-10-17(32-2)21(34-4)18(11-15)33-3/h5-6,10-14,31H,7-9H2,1-4H3,(H3,25,26,27,28,29,35).
What are the key properties of 1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea?
1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea has a molecular weight of 499.60 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea is sourced from PubChem (CID 140542165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).