[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate

C19H23N5O5S — CID 89223976

IUPAC[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate
SMILESCCNC(=O)Nc1ccc2ncc(C3=CC(C)C(OS(C)(=O)=O)C(OC)=C3)nc2n1
InChIInChI=1S/C19H23N5O5S/c1-5-20-19(25)24-16-7-6-13-18(23-16)22-14(10-21-13)12-8-11(2)17(15(9-12)28-3)29-30(4,26)27/h6-11,17H,5H2,1-4H3,(H2,20,22,23,24,25)
InChIKeyUNQAYPCBPBVGJX-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.07
Rot. Bonds6

About [4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate

[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate (PubChem CID 89223976) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is [4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate.

Molecular Properties

Compound Name[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate
PubChem CID89223976
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate
SMILESCCNC(=O)Nc1ccc2ncc(C3=CC(C)C(OS(C)(=O)=O)C(OC)=C3)nc2n1
InChIInChI=1S/C19H23N5O5S/c1-5-20-19(25)24-16-7-6-13-18(23-16)22-14(10-21-13)12-8-11(2)17(15(9-12)28-3)29-30(4,26)27/h6-11,17H,5H2,1-4H3,(H2,20,22,23,24,25)
InChIKeyUNQAYPCBPBVGJX-UHFFFAOYSA-N
XLogP2.07
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate?
The IUPAC name of [4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate (CID 89223976) is [4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate.
What is the SMILES notation for [4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate?
The canonical SMILES for [4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate is CCNC(=O)Nc1ccc2ncc(C3=CC(C)C(OS(C)(=O)=O)C(OC)=C3)nc2n1.
What is the InChIKey of [4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate?
The InChIKey is UNQAYPCBPBVGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-5-20-19(25)24-16-7-6-13-18(23-16)22-14(10-21-13)12-8-11(2)17(15(9-12)28-3)29-30(4,26)27/h6-11,17H,5H2,1-4H3,(H2,20,22,23,24,25).
What are the key properties of [4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate?
[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate has a molecular weight of 433.49 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl] methanesulfonate is sourced from PubChem (CID 89223976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).