[4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate

C26H24N6O3 — CID 58881909

IUPAC[4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate
SMILESC=CCNC(=O)Nc1ccc2ncc(-c3ccc(OC(=O)c4ccc(N(C)C)cc4)cc3)nc2n1
InChIInChI=1S/C26H24N6O3/c1-4-15-27-26(34)31-23-14-13-21-24(30-23)29-22(16-28-21)17-7-11-20(12-8-17)35-25(33)18-5-9-19(10-6-18)32(2)3/h4-14,16H,1,15H2,2-3H3,(H2,27,29,30,31,34)
InChIKeyFYQGFJOVZHXMBU-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.28
Rot. Bonds7

About [4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate

[4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate (PubChem CID 58881909) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is [4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate
PubChem CID58881909
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name[4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate
SMILESC=CCNC(=O)Nc1ccc2ncc(-c3ccc(OC(=O)c4ccc(N(C)C)cc4)cc3)nc2n1
InChIInChI=1S/C26H24N6O3/c1-4-15-27-26(34)31-23-14-13-21-24(30-23)29-22(16-28-21)17-7-11-20(12-8-17)35-25(33)18-5-9-19(10-6-18)32(2)3/h4-14,16H,1,15H2,2-3H3,(H2,27,29,30,31,34)
InChIKeyFYQGFJOVZHXMBU-UHFFFAOYSA-N
XLogP4.28
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate?
The IUPAC name of [4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate (CID 58881909) is [4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate is C=CCNC(=O)Nc1ccc2ncc(-c3ccc(OC(=O)c4ccc(N(C)C)cc4)cc3)nc2n1.
What is the InChIKey of [4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate?
The InChIKey is FYQGFJOVZHXMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-4-15-27-26(34)31-23-14-13-21-24(30-23)29-22(16-28-21)17-7-11-20(12-8-17)35-25(33)18-5-9-19(10-6-18)32(2)3/h4-14,16H,1,15H2,2-3H3,(H2,27,29,30,31,34).
What are the key properties of [4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate?
[4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate has a molecular weight of 468.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(prop-2-enylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 58881909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).